library(Spectra)
#> Warning: package 'generics' was built under R version 4.6.1
library(MsExperiment)
library(xcms)
#> Warning in fun(libname, pkgname): mzR has been built against a different Rcpp version (1.1.1.9)
#> than is installed on your system (1.1.1.1.1). This might lead to errors
#> when loading mzR. If you encounter such issues, please send a report,
#> including the output of sessionInfo() to the Bioc support forum at
#> https://support.bioconductor.org/. For details see also
#> https://github.com/sneumann/mzR/wiki/mzR-Rcpp-compiler-linker-issue.
library(RSirius)
library(MetaboAnnotation)
library(RuSirius)
library(dplyr)
#> Warning: package 'dplyr' was built under R version 4.6.1
library(MsDataHub)Note: this vignette is pre-computed. See the session info for information on packages used and the date the vignette was rendered. The vignette requires a running Sirius instance and a Sirius account for structure database searches. To reproduce this analysis, you will need to log in to your own Sirius account.
This vignette demonstrates a basic workflow for importing detected
chromatographic peaks from an XcmsExperiment
object into Sirius. It then runs Sirius’s main tools: formula
identification, structure database search, compound class prediction,
spectral library matching, de novo structure prediction, and
finally retrieves the results.
This is a foundational example and does not cover all the possible
parameters for each Sirius tool. For detailed parameter information,
consult the run() function documentation. More information
can be found in the Sirius
documentation online.
While this vignette focuses on chromatographic peaks detected with xcms, a similar workflow applies to features (grouped chromatographic peaks). The vignette for features is pending the availability of public data, but the steps for data preparation differ only slightly and can be adapted without issue.
IMPORTANT: This is a work in progress. Feedback is highly valued, especially regarding enhancements or additions that could simplify your workflow. Your input as a user is essential.
Here, we apply pre-optimized parameters for processing the example dataset.
dda_file <- MsDataHub::PestMix1_DDA.mzML()
dda_data <- readMsExperiment(dda_file)
spectra(dda_data) <- setBackend(spectra(dda_data), MsBackendMemory())
dda_data <- filterRt(dda_data, rt = c(230, 610))
dda_data |>
spectra() |>
msLevel() |>
table()
#>
#> 1 2
#> 1389 2214
prec_int <- estimatePrecursorIntensity(spectra(dda_data))
cwp <- CentWaveParam(snthresh = 5, noise = 100, ppm = 10,
peakwidth = c(3, 30))
dda_data <- findChromPeaks(dda_data, param = cwp, msLevel = 1L)MS2 and MS1 spectra corresponding to the identified chromatographic peaks are extracted. Each feature imported in Sirius can only have one MS1 spectrum. However MS2 can also be loaded by itself wiht no MS1 if wanted.
# Extract MS1 and MS2 spectra linked to chromatographic peaks
ms2 <- chromPeakSpectra(dda_data,
expandMz = 0.01, expandRt = 3,
msLevel = 2L)
low_int <- function(x, ...) x > max(x, na.rm = TRUE) * 0.05
ms2 <- filterIntensity(ms2, intensity = low_int)
ms2 <- ms2[lengths(ms2) > 1]
ms1 <- chromPeakSpectra(dda_data,
expandMz = 0.01, expandRt = 3,
msLevel = 1L, method = "closest_rt")
ms1 <- applyProcessing(ms1)
ms2 <- applyProcessing(ms2)
ms1_ms2 <- concatenateSpectra(ms1, ms2)The Sirius application is initialized via the API, requiring only a
project ID. If the project exists, it is opened; otherwise, a new
project is created. The srs object acts as the connection
to Sirius and holds project details. Properly shut down the connection
with shutdown(srs) after completing your work.
This srs variable is needed for any task that
necessitate to communicate with the application. You can learn more
about this object class by running ?Sirius in the console.
Parameter port used below allows to configure the
Sirius application to use a particular port, but generally the
function can be used without specifying a port.
# Initialize Sirius connection
srs <- Sirius(projectId = "test_lcmsms", port = 9999)
srs
#> Sirius object
#> Valid connection to Sirius: TRUE
#> Logged In: TRUE
#> Sirius version: 6.5.4
#> Sirius update available: FALSE
#> Project ID: test_lcmsms
#> Number of features in the project: 0
#> No job was run/is running on this project.If the user wants to open and perform computations on a different project they can use the utility function below:
srs <- openProject(srs, projectId = "test_lcmsms2", path = getwd())
srs
#> Sirius object
#> Valid connection to Sirius: TRUE
#> Logged In: TRUE
#> Sirius version: 6.5.4
#> Sirius update available: FALSE
#> Project ID: test_lcmsms2
#> Number of features in the project: 0
#> No job was run/is running on this project.You can find all the utility functions of this package by running
?utils in the console.
NOTE if you have any idea of utility functions that could be implemented do not hesitate to ask.
Preprocessed xcms data is imported into Sirius, and a
summary data.frame is returned with feature information.
This information can also be retrieved using the utility function
featuresInfo().
## load back our original project
srs <- openProject(srs, "test_lcmsms")
## Import data into Sirius
srs <- import(sirius = srs,
spectra = ms1_ms2,
ms_column_name = "chrom_peak_id",
deleteExistingFeatures = TRUE)
## See information about the features
featuresInfo(srs) |> head()
#> alignedFeatureId compoundId externalFeatureId ionMass
#> [1,] "898502502985356967" "898502502742087221" "CP056" 304.1135
#> [2,] "898502502834361979" "898502502742087177" "CP012" 306.0346
#> [3,] "898502502951802518" "898502502742087204" "CP039" 0
#> [4,] "898502503123769040" "898502502742087262" "CP097" 0
#> [5,] "898502502901470860" "898502502742087194" "CP029" 0
#> [6,] "898502503165712088" "898502502742087270" "CP105" 0
#> charge detectedAdducts quality hasMs1 hasMsMs computing
#> [1,] 1 "[M + ?]+" "NOT_APPLICABLE" TRUE TRUE FALSE
#> [2,] 1 "[M + ?]+" "NOT_APPLICABLE" TRUE TRUE FALSE
#> [3,] 1 "[M + ?]+" "NOT_APPLICABLE" TRUE FALSE FALSE
#> [4,] 1 "[M + ?]+" "NOT_APPLICABLE" TRUE FALSE FALSE
#> [5,] 1 "[M + ?]+" "NOT_APPLICABLE" TRUE FALSE FALSE
#> [6,] 1 "[M + ?]+" "NOT_APPLICABLE" TRUE FALSE FALSENotes:
data.frame could
be stored direction into the srs objectimport() i automatically create a mapping
data.frame between the xcms feature ID and the Sirius
feature ID. It is stored in the srs object, the
featureMap slot. This can be used in the future so the user
never need to interact with the Sirius IDs.Below is an example of how to extract features ID, the utility
function featuresId() quickly extract all available ID
either sirius or xcms.
!!! Note: The database code does not work at the moment, please load them through the GUI until it’s fixed. !!!
Whether it is for structure prediction or spectral library matching,
users can upload their custom databases into Sirius. In this vignette,
we demonstrate how to test spectral library matching by creating and
loading a custom database into Sirius. This process can also be
completed easily via the Sirius graphical user interface (GUI). If you
prefer an interactive approach, you can use the
openGUI(srs) command to open the Sirius app and manage your
database directly.
In this example, we download the MassBank library from GNPS, which
needs to be loaded into Sirius to generate a .sirius.db
file. Below we will download in our current directory but you can
precise where you want to save it using location =
parameter.
## Download the MassBank EU library
download.file("https://external.gnps2.org/gnpslibrary/MASSBANKEU.mgf",
destfile = "MASSBANKEU.mgf")
createDb(srs, databaseId = "massbankeuCustom", files = "MASSBANKEU.mgf")NOTE: THis takes quite a while, will change to a smaller database later. Once the database is created and loaded, you can verify its successful import by running the following command:
Find more on how to handle databases in Sirius by typing
?siriusDBs in the console.
Annotation and prediction begin after data import. The
run() function accepts parameters for each Sirius tool,
such as formula identification, structure database search, and compound
class prediction. Parameters can also specify adducts or custom
databases. Detailed documentation for these parameters is available in
the run() function’s help file.
The wait parameter ensures the function waits for job
completion before proceeding. If set to FALSE, the job ID
is returned, and the user must check the status using
jobInfo().
## Start computation
job_id <- run(srs,
fallbackAdducts = c("[M + H]+", "[M + Na]+", "[M + K]+"),
formulaIdParams = formulaIdParam(numberOfCandidates = 5,
instrument = "QTOF",
numberOfCandidatesPerIonization = 2,
massAccuracyMS2ppm = 10,
filterByIsotopePattern = FALSE,
isotopeMs2Settings = c("SCORE"),
performDeNovoBelowMz = 600,
minPeaksToInjectSpecLibMatch = 3),
predictParams = predictParam(),
structureDbSearchParams = structureDbSearchParam(
structureSearchDbs = c("BIO")
),
recompute = TRUE,
wait = TRUE
)
srs
#> Sirius object
#> Valid connection to Sirius: TRUE
#> Logged In: TRUE
#> Sirius version: 6.5.4
#> Sirius update available: FALSE
#> Project ID: test_lcmsms
#> Number of features in the project: 114
#> Job ids available: 3
#> State of latest job: DONE## Get more info for the job
jobInfo(srs, job_id) |> cat()
#> Job ID: 3
#>
#> Command:
#> --IsotopeSettings.filter=false
#> --InjectSpectralLibraryMatchFormulas.minPeakMatchesToInject=3
#> --FormulaSettings.enforced=HCNOP
#> --InjectSpectralLibraryMatchFormulas.injectFormulas=true
#> --TagStructuresByElGordo=true
#> --AdductSettings.detectable=[M+H3N+H]+,[M-H4O2+H]+,[M-H2O-H]-,[M-H3N-H]-,[M+Cl]-,[2M+K]+,[M+K]+,[2M+Cl]-,[M+C2H4O2-H]-,[M+H]+,[2M+H]+,[M-CH3-H]-,[M-H]-,[M+Na]+,[M-H2O+H]+
#> --RecomputeResults=true
#> --UseHeuristic.useHeuristicAboveMz=0
#> --IsotopeMs2Settings=SCORE
#> --MS2MassDeviation.allowedMassDeviation=10.0ppm
#> --FormulaSearchSettings.applyFormulaConstraintsToDatabaseCandidates=false
#> --EnforceElGordoFormula=true
#> --NumberOfCandidatesPerIonization=2
#> --AdductSettings.fallback=[M+H]+,[M+Na]+,[M+K]+
#> --FormulaSearchSettings.performBottomUpAboveMz=0.0
#> --FormulaSettings.fallback=S
#> --FormulaSearchSettings.applyFormulaConstraintsToBottomUp=false
#> --UseHeuristic.useOnlyHeuristicAboveMz=0
#> --ExpansiveSearchConfidenceMode.confidenceScoreSimilarityMode=APPROXIMATE
#> --InjectSpectralLibraryMatchFormulas.minScoreToInject=0.7
#> --FormulaSearchDB=
#> --FormulaResultThreshold=true
#> --InjectSpectralLibraryMatchFormulas.alwaysPredict=false
#> --FormulaSettings.detectable=B,S,Cl,Se,Br
#> --NumberOfCandidates=5
#> formulas
#> fingerprints
#> classes
#> structures
#>
#> Progress:
#> State: DONE
#> Current Progress: 1
#> Max Progress: 1
#>
#> Affected Compound IDs:
#> 898502502742087221, 898502502742087177, 898502502742087204, 898502502742087262, 898502502742087194, 898502502742087270, 898502502742087248, 898502502742087178, 898502502742087273, 898502502742087236, 898502502742087223, 898502502742087218, 898502502742087191, 898502502742087183, 898502502742087245, 898502502742087238, 898502502742087234, 898502502742087252, 898502502742087241, 898502502742087187, 898502502742087233, 898502502742087184, 898502502742087208, 898502502742087211, 898502502742087242, 898502502742087205, 898502502742087274, 898502502742087249, 898502502742087207, 898502502742087228, 898502502742087277, 898502502742087232, 898502502742087235, 898502502742087264, 898502502742087214, 898502502742087212, 898502502742087244, 898502502742087275, 898502502742087258, 898502502742087188, 898502502742087213, 898502502742087224, 898502502742087197, 898502502742087276, 898502502742087251, 898502502742087198, 898502502742087259, 898502502742087173, 898502502742087206, 898502502742087265, 898502502742087182, 898502502742087172, 898502502742087278, 898502502742087227, 898502502742087189, 898502502742087199, 898502502742087263, 898502502742087246, 898502502742087219, 898502502742087168, 898502502742087174, 898502502742087190, 898502502742087180, 898502502742087260, 898502502742087203, 898502502742087271, 898502502742087229, 898502502742087196, 898502502742087266, 898502502742087250, 898502502742087179, 898502502742087192, 898502502742087237, 898502502742087254, 898502502742087169, 898502502742087253, 898502502742087257, 898502502742087220, 898502502742087186, 898502502742087240, 898502502742087256, 898502502742087170, 898502502742087193, 898502502742087166, 898502502742087200, 898502502742087231, 898502502742087215, 898502502742087225, 898502502742087195, 898502502742087181, 898502502742087261, 898502502742087202, 898502502742087268, 898502502742087217, 898502502742087176, 898502502742087272, 898502502742087226, 898502502742087175, 898502502742087210, 898502502742087230, 898502502742087239, 898502502742087267, 898502502742087269, 898502502742087216, 898502502742087247, 898502502742087243, 898502502742087222, 898502502742087185, 898502502742087209, 898502502742087201, 898502502742087255, 898502502742087167, 898502502742087279, 898502502742087171
#>
#> Affected Aligned Feature IDs:
#> 898502502985356967
#> 898502502834361979
#> 898502502951802518
#> 898502503123769040
#> 898502502901470860
#> 898502503165712088
#> 898502503115380418
#> 898502502855333500
#> 898502503165712091
#> 898502503077631670
#> 898502503006328489
#> 898502502985356964
#> 898502502901470857
#> 898502502876305025
#> 898502503094408895
#> 898502503077631672
#> 898502503065048756
#> 898502503123769030
#> 898502503077631675
#> 898502502876305029
#> 898502503035688627
#> 898502502876305026
#> 898502502960191130
#> 898502502968579741
#> 898502503094408892
#> 898502502951802519
#> 898502503165712092
#> 898502503115380419
#> 898502502951802521
#> 898502503035688622
#> 898502503165712095
#> 898502503035688626
#> 898502503065048757
#> 898502503123769042
#> 898502502981162656
#> 898502502968579742
#> 898502503094408894
#> 898502503165712093
#> 898502503123769036
#> 898502502876305030
#> 898502502972774047
#> 898502503023105706
#> 898502502901470863
#> 898502503165712094
#> 898502503123769029
#> 898502502922442384
#> 898502503123769037
#> 898502502834361975
#> 898502502951802520
#> 898502503153129171
#> 898502502876305024
#> 898502502834361974
#> 898502503165712096
#> 898502503035688621
#> 898502502876305031
#> 898502502926636689
#> 898502503123769041
#> 898502503094408896
#> 898502502985356965
#> 898502502813390450
#> 898502502834361976
#> 898502502901470856
#> 898502502855333502
#> 898502503123769038
#> 898502502943413909
#> 898502503165712089
#> 898502503035688623
#> 898502502901470862
#> 898502503153129172
#> 898502503115380420
#> 898502502855333501
#> 898502502901470858
#> 898502503077631671
#> 898502503123769032
#> 898502502813390451
#> 898502503123769031
#> 898502503123769035
#> 898502502985356966
#> 898502502876305028
#> 898502503077631674
#> 898502503123769034
#> 898502502834361972
#> 898502502901470859
#> 898502502788224624
#> 898502502935025298
#> 898502503035688625
#> 898502502985356961
#> 898502503035688619
#> 898502502901470861
#> 898502502855333503
#> 898502503123769039
#> 898502502943413908
#> 898502503153129174
#> 898502502985356963
#> 898502502834361978
#> 898502503165712090
#> 898502503035688620
#> 898502502834361977
#> 898502502960191132
#> 898502503035688624
#> 898502503077631673
#> 898502503153129173
#> 898502503153129175
#> 898502502985356962
#> 898502503106991809
#> 898502503094408893
#> 898502503006328488
#> 898502502876305027
#> 898502502960191131
#> 898502502935025299
#> 898502503123769033
#> 898502502788224625
#> 898502503165712097
#> 898502502834361973To obtain a summary of all results, including the top formulas, structures, and compound class predictions, use the following code. This summary table provides a quick overview to evaluate whether the results align with expectations. However, we recommend not relying on this table as-is for detailed analysis. Instead, use the functions described later in this vignette to explore the results in greater depth.
An important aspect of the summary table is the confidence-related columns, which provide insight into the reliability of the predictions.
summarytb <- summary(srs, result.type = "structure")
head(summarytb)
#> alignedFeatureId compoundId externalFeatureId ionMass charge
#> 1 898502502985356967 898502502742087221 CP056 304.1135 1
#> 2 898502502834361979 898502502742087177 CP012 306.0346 1
#> 3 898502502951802518 898502502742087204 CP039 0.0000 1
#> 4 898502503123769040 898502502742087262 CP097 0.0000 1
#> 5 898502502901470860 898502502742087194 CP029 0.0000 1
#> 6 898502503165712088 898502502742087270 CP105 0.0000 1
#> detectedAdducts quality hasMs1 hasMsMs formulaId
#> 1 [M + ?]+ NOT_APPLICABLE TRUE TRUE 898502586682693463
#> 2 [M + ?]+ NOT_APPLICABLE TRUE TRUE 898502591086712745
#> 3 [M + ?]+ NOT_APPLICABLE TRUE FALSE 898502585780918066
#> 4 [M + ?]+ NOT_APPLICABLE TRUE FALSE 898502596866463829
#> 5 [M + ?]+ NOT_APPLICABLE TRUE FALSE 898502592756045805
#> 6 [M + ?]+ NOT_APPLICABLE TRUE FALSE 898502580751947536
#> molecularFormula adduct rank siriusScoreNormalized siriusScore
#> 1 C11H23NO6 [M + K]+ 3 0.07610055 25.09961
#> 2 C9H18NO3PS2 [M + Na]+ 1 0.62183895 20.64927
#> 3 C14H30N2O4 [M + H]+ 1 0.19858307 0.00000
#> 4 C16H18O10 [M + H]+ 1 0.02012259 0.00000
#> 5 C13H10N2O7 [M + H]+ 1 0.01910722 0.00000
#> 6 C3N [M + H]+ 1 1.00000000 0.00000
#> isotopeScore treeScore chainsUnknown inchiKey
#> 1 2.17591 22.92370 FALSE DKUZHSDZSMQOGQ
#> 2 5.29821 15.35106 FALSE DUFVKSUJRWYZQP
#> 3 0.00000 0.00000 FALSE <NA>
#> 4 0.00000 0.00000 FALSE <NA>
#> 5 0.00000 0.00000 FALSE <NA>
#> 6 0.00000 0.00000 FALSE <NA>
#> smiles
#> 1 C(COCCOCCOCCOCCN)C(=O)O
#> 2 CCC(C)SP(=O)(N1CCSC1=O)OCC
#> 3 <NA>
#> 4 <NA>
#> 5 <NA>
#> 6 <NA>
#> structureName xlogP
#> 1 3-[2-[2-[2-(2-Aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate -4.1
#> 2 ethyl (butan-2-ylsulfanyl)(2-oxo-1,3-thiazolidin-3-yl)phosphinate 2.0
#> 3 <NA> NA
#> 4 <NA> NA
#> 5 <NA> NA
#> 6 <NA> NA
#> rank.1 csiScore tanimotoSimilarity mcesDistToTopHit type level levelIndex
#> 1 1 -191.08763 0.2560976 0 NPC PATHWAY 0
#> 2 1 -70.80491 0.5405405 0 NPC PATHWAY 0
#> 3 NA NA NA NA <NA> <NA> NA
#> 4 NA NA NA NA <NA> <NA> NA
#> 5 NA NA NA NA <NA> <NA> NA
#> 6 NA NA NA NA <NA> <NA> NA
#> name description id probability
#> 1 Amino acids and Peptides Pathway: Amino acids and Peptides 1 0.6728989
#> 2 Terpenoids Pathway: Terpenoids 6 0.2183259
#> 3 <NA> <NA> NA NA
#> 4 <NA> <NA> NA NA
#> 5 <NA> <NA> NA NA
#> 6 <NA> <NA> NA NA
#> index type.1 level.1 levelIndex.1 name.1
#> 1 1 NPC SUPERCLASS 1 Small peptides
#> 2 6 NPC SUPERCLASS 1 Monoterpenoids
#> 3 NA <NA> <NA> NA <NA>
#> 4 NA <NA> <NA> NA <NA>
#> 5 NA <NA> <NA> NA <NA>
#> 6 NA <NA> <NA> NA <NA>
#> description.1 id.1 probability.1 index.1 type.2 level.2
#> 1 Superclass: Small peptides 63 0.2361370 63 NPC CLASS
#> 2 Superclass: Monoterpenoids 41 0.1616106 41 NPC CLASS
#> 3 <NA> NA NA NA <NA> <NA>
#> 4 <NA> NA NA NA <NA> <NA>
#> 5 <NA> NA NA NA <NA> <NA>
#> 6 <NA> NA NA NA <NA> <NA>
#> levelIndex.2 name.2 description.2 id.2
#> 1 2 Aminoacids Class: Aminoacids 109
#> 2 2 Menthane monoterpenoids Class: Menthane monoterpenoids 466
#> 3 NA <NA> <NA> NA
#> 4 NA <NA> <NA> NA
#> 5 NA <NA> <NA> NA
#> 6 NA <NA> <NA> NA
#> probability.2 index.2 confidenceExactMatch confidenceApproxMatch
#> 1 0.08208340 109 0.01647749 0.01647749
#> 2 0.04396077 466 0.17842342 0.17842342
#> 3 NA NA NA NA
#> 4 NA NA NA NA
#> 5 NA NA NA NA
#> 6 NA NA NA NA
#> expansiveSearchState computing
#> 1 OFF FALSE
#> 2 OFF FALSE
#> 3 <NA> FALSE
#> 4 <NA> FALSE
#> 5 <NA> FALSE
#> 6 <NA> FALSEFor detailed results, the results() function can be used with the
result.type parameter set to "formulaId",
"structureDb", "compoundClass", or
"deNovo". Note that all results are linked to a predicted
formula.
The parameters topFormula and topStructure
allow users to specify how many formulas or structures should be
included in the output. The results can be returned either as a list or
a data.frame, based on the return.type parameter.
Note: Suggestions for renaming the results() function or
feedback on this implementation are welcome. We aim to adapt based on
user needs.
results(srs,
return.type = "data.frame",
result.type = "formulaId",
topFormula = 5)
#> formulaId molecularFormula adduct rank siriusScoreNormalized
#> 1 898502586682693461 C11H17N3O7 [M + H]+ 1 6.505238e-01
#> 2 898502586682693462 C12H18F3NO3 [M + Na]+ 2 2.134057e-01
#> 3 898502586682693463 C11H23NO6 [M + K]+ 3 7.610055e-02
#> 4 898502586682693464 C14H19NO5 [M + Na]+ 4 3.517653e-02
#> 5 898502586682693465 C13H19O8 [M + H]+ 5 1.965292e-02
#> 6 898502591086712745 C9H18NO3PS2 [M + Na]+ 1 6.218390e-01
#> 7 898502591086712746 C9H15O9 [M + K]+ 2 2.705209e-01
#> 8 898502591086712747 C6H14N5O5P [M + K]+ 3 3.152914e-02
#> 9 898502591086712748 C8H14FN3O3S2 [M + Na]+ 4 1.392220e-02
#> 10 898502591086712749 C8H14NO8P [M + Na]+ 5 8.614436e-03
#> 11 898502585780918066 C14H30N2O4 [M + H]+ 1 1.985831e-01
#> 12 898502585780918067 C10H26N8O2 [M + H]+ 2 1.985831e-01
#> 13 898502585780918068 C12H28N5O3 [M + H]+ 3 1.985831e-01
#> 14 898502585780918069 C13H28N6 [M + Na]+ 4 1.985831e-01
#> 15 898502585780918070 C15H30N3O [M + Na]+ 5 1.985831e-01
#> 16 898502596866463829 C16H18O10 [M + H]+ 1 2.012259e-02
#> 17 898502596866463830 C22H14N2O4 [M + H]+ 2 2.012259e-02
#> 18 898502596866463831 C17H14N4O6 [M + H]+ 3 2.012259e-02
#> 19 898502596866463832 C20H16N2O4 [M + Na]+ 4 2.012259e-02
#> 20 898502596866463833 C16H12N8O2 [M + Na]+ 5 2.012259e-02
#> 21 898502592756045805 C13H10N2O7 [M + H]+ 1 1.910722e-02
#> 22 898502592756045806 C14H6N6O3 [M + H]+ 2 1.910722e-02
#> 23 898502592756045807 C16H12O5 [M + Na]+ 3 1.910722e-02
#> 24 898502592756045808 C17H8N4O [M + Na]+ 4 1.910722e-02
#> 25 898502592756045809 C12H8N6O3 [M + Na]+ 5 1.910722e-02
#> 26 898502580751947536 C3N [M + H]+ 1 1.000000e+00
#> 27 898502586321983295 C23H28 [M + H]+ 1 1.085500e-01
#> 28 898502586321983296 C18H28N2O2 [M + H]+ 2 1.085500e-01
#> 29 898502586321983297 C15H32N2O2S [M + H]+ 3 1.085500e-01
#> 30 898502586321983298 C21H30 [M + Na]+ 4 1.085500e-01
#> 31 898502586321983299 C18H34S [M + Na]+ 5 1.085500e-01
#> 32 898502586640750414 C16H31N4O10PS3 [M + Na]+ 1 6.193970e-01
#> 33 898502586640750415 C21H31N2O9PS2 [M + K]+ 2 1.771468e-01
#> 34 898502586640750416 C18H29N4O10PS3 [M + H]+ 3 5.750898e-02
#> 35 898502586640750417 C18H36N2O6P2S4 [M + Na]+ 4 2.499772e-02
#> 36 898502586640750418 C23H26N4O7S3 [M + Na]+ 5 2.291116e-02
#> 37 898502580089247503 C3N [M + H]+ 1 1.000000e+00
#> 38 898502595910162505 C15H20NO4PS [M + Na]+ 1 4.484952e-01
#> 39 898502595910162506 C17H15N3O3S [M + Na]+ 2 5.521211e-02
#> 40 898502595910162507 C14H13N5O5S [M + H]+ 3 4.350454e-02
#> 41 898502595910162508 C13H15N3O8 [M + Na]+ 4 3.150438e-02
#> 42 898502595910162509 C11H15N7O5 [M + K]+ 5 2.078429e-02
#> 43 898502592407918555 C5H3NO3S8 [M + H]+ 1 1.105718e-01
#> 44 898502592407918556 C4HNO6P2S5 [M + H]+ 2 1.105718e-01
#> 45 898502592407918557 C6H2NO3PS6 [M + Na]+ 3 1.105718e-01
#> 46 898502592407918558 C2H2NO8PS5 [M + Na]+ 4 1.105718e-01
#> 47 898502592407918559 C5HN3O3S6 [M + K]+ 5 1.105718e-01
#> 48 898502589580957568 C8H21N5O4 [M + K]+ 1 6.746829e-01
#> 49 898502589580957569 C12H19NO7 [M + H]+ 2 1.413289e-01
#> 50 898502589580957570 C13H15N5O3 [M + H]+ 3 1.271351e-01
#> 51 898502589580957571 C10H23N2O5 [M + K]+ 4 1.890498e-02
#> 52 898502589580957572 C11H19N6O [M + K]+ 5 1.707780e-02
#> 53 898502587047597922 C12H14ClNO [M + H]+ 1 9.423390e-01
#> 54 898502587047597923 C9H15ClFNO2 [M + H]+ 2 5.363168e-02
#> 55 898502587047597924 C11H14NO2P [M + H]+ 3 4.021248e-03
#> 56 898502587047597925 C8H15FNO3P [M + H]+ 4 4.542112e-06
#> 57 898502587047597926 C10H13F2NO [M + Na]+ 5 2.523764e-06
#> 58 898502588825982841 C12H11Cl2N3O2 [M + H]+ 1 9.687622e-01
#> 59 898502588825982842 C10H13Cl2N3O2 [M + Na]+ 2 2.379776e-02
#> 60 898502588825982843 C10H16Cl2NO3P [M + H]+ 3 1.801351e-03
#> 61 898502588825982844 C8H18Cl2NO3P [M + Na]+ 4 1.697917e-03
#> 62 898502588825982845 C15H13Cl2N [M + Na]+ 5 1.611830e-03
#> 63 898502586510726982 C16H23FN2O4 [M + H]+ 1 7.634508e-01
#> 64 898502586510726983 C19H22N2O3 [M + H]+ 2 2.329634e-01
#> 65 898502586510726984 C17H24N2O3 [M + Na]+ 3 2.007663e-03
#> 66 898502586510726985 C17H20N5O2 [M + H]+ 4 7.548568e-04
#> 67 898502586510726986 C14H22N4O5 [M + H]+ 5 6.349513e-04
#> 68 898502586032576311 C8H6FNO [M + H]+ 1 9.998060e-01
#> 69 898502586032576312 C5H7F2NO2 [M + H]+ 2 1.940318e-04
#> 70 898502586032576313 C3H9N3O2S [M + H]+ 3 1.571158e-27
#> 71 898502586032576314 C11H5N [M + H]+ 4 9.013159e-30
#> 72 898502586032576315 C6H11NS [M + Na]+ 5 2.143261e-31
#> 73 898502590285600667 C9H14N4O6 [M + K]+ 1 7.372666e-01
#> 74 898502590285600668 C12H18O4S2 [M + Na]+ 2 1.225643e-01
#> 75 898502590285600669 C14H16O4S2 [M + H]+ 3 8.958571e-02
#> 76 898502590285600670 C11H16NO7 [M + K]+ 4 2.850897e-02
#> 77 898502590285600671 C10H15N2O6P [M + Na]+ 5 1.435508e-02
#> 78 898502590432401313 C10H3N3O2S [M + H]+ 1 1.013876e-01
#> 79 898502590432401314 C11H4NO3P [M + H]+ 2 1.013876e-01
#> 80 898502590432401315 C4H5N3O7 [M + Na]+ 3 1.013876e-01
#> 81 898502590432401316 C13H5NS [M + Na]+ 4 1.013876e-01
#> 82 898502590432401317 C5H9N3O2S2 [M + Na]+ 5 1.013876e-01
#> 83 898502593838176260 C13H18ClNO2 [M + Na]+ 1 9.999281e-01
#> 84 898502593838176261 C10H16ClN3O4 [M + H]+ 2 3.444397e-05
#> 85 898502593838176262 C11H14FN3O3 [M + Na]+ 3 2.395386e-05
#> 86 898502593838176263 C11H16ClN4O [M + Na]+ 4 1.156599e-05
#> 87 898502593838176264 C13H14ClN4O [M + H]+ 5 1.652354e-06
#> 88 898502589799061383 C6H4O3S2 [M + H]+ 1 4.604748e-01
#> 89 898502589799061384 C2H3N2O5P [M + Na]+ 2 3.349284e-01
#> 90 898502589799061385 C2H7NO3PS2 [M + H]+ 3 7.252218e-02
#> 91 898502589799061386 C5O8 [M + H]+ 4 4.822602e-02
#> 92 898502589799061387 C3H7N2PS2 [M + Na]+ 5 3.642193e-02
#> 93 898502586753996636 C18H35NO2 [M + H]+ 1 1.666667e-01
#> 94 898502586753996637 C6H29N14 [M + H]+ 2 1.666667e-01
#> 95 898502586753996638 C19H38P [M + H]+ 3 1.666667e-01
#> 96 898502586753996639 C13H37N4OS [M + H]+ 4 1.666667e-01
#> 97 898502586753996640 C11H35N7S [M + H]+ 5 1.666667e-01
#> 98 898502589878753166 C15H14Cl2O3 [M + H]+ 1 9.997189e-01
#> 99 898502589878753167 C12H15Cl2FO4 [M + H]+ 2 2.811237e-04
#> 100 898502589878753168 C8H12N5O6 [M + K]+ 3 1.088156e-08
#> 101 898502589878753169 C13H17AsO4 [M + H]+ 4 8.772489e-11
#> 102 898502589878753170 C11H12F2N2O4 [M + K]+ 5 2.823692e-11
#> 103 898502595465566252 C13H18O8 [M + H]+ 1 3.330436e-02
#> 104 898502595465566253 C20H14O3 [M + H]+ 2 3.330436e-02
#> 105 898502595465566254 C11H20O8 [M + Na]+ 3 3.330436e-02
#> 106 898502595465566255 C12H16N4O4 [M + Na]+ 4 3.330436e-02
#> 107 898502595465566256 C7H16N6O6 [M + Na]+ 5 3.330436e-02
#> 108 898502591833298881 C11H18FNO2 [M + Na]+ 1 5.184073e-01
#> 109 898502591833298882 C16H15NO [M + H]+ 2 4.815922e-01
#> 110 898502591833298883 C13H16FNO2 [M + H]+ 3 4.853062e-07
#> 111 898502591833298884 C14H13N4 [M + H]+ 4 4.998221e-12
#> 112 898502591833298885 C8H15F2N4O2 [M + H]+ 5 4.470539e-12
#> 113 898502587089540970 C8H5NO [M + H]+ 1 9.721590e-01
#> 114 898502587089540971 C5H6FNO2 [M + H]+ 2 2.784047e-02
#> 115 898502587089540972 C3H4FN4O [M + H]+ 3 5.465514e-07
#> 116 898502587089540973 C3H8FNO2 [M + Na]+ 4 2.664832e-09
#> 117 898502587089540974 C4H8N2OP [M + H]+ 5 4.593536e-11
#> 118 898502602478442757 C16H18O10 [M + H]+ 1 1.734665e-02
#> 119 898502602478442758 C22H14N2O4 [M + H]+ 2 1.734665e-02
#> 120 898502602478442759 C17H14N4O6 [M + H]+ 3 1.734665e-02
#> 121 898502602478442760 C13H10N10O4 [M + H]+ 4 1.734665e-02
#> 122 898502602478442761 C20H16N2O4 [M + Na]+ 5 1.734665e-02
#> 123 898502592428890083 C23H28 [M + H]+ 1 1.085500e-01
#> 124 898502592428890084 C18H28N2O2 [M + H]+ 2 1.085500e-01
#> 125 898502592428890085 C15H32N2O2S [M + H]+ 3 1.085500e-01
#> 126 898502592428890086 C21H30 [M + Na]+ 4 1.085500e-01
#> 127 898502592428890087 C18H34S [M + Na]+ 5 1.085500e-01
#> 128 898502591761995705 C13H17N5OS [M + H]+ 1 8.193252e-01
#> 129 898502591761995706 C10H25N2O3S [M + K]+ 2 8.085376e-02
#> 130 898502591761995707 C12H21NO5S [M + H]+ 3 4.426245e-02
#> 131 898502591761995708 C11H22N3O2PS [M + H]+ 4 3.888461e-02
#> 132 898502591761995709 C15H19N2O2S [M + H]+ 5 2.903176e-03
#> 133 898502591350953911 C3N [M + H]+ 1 1.000000e+00
#> 134 898502597428500588 C2H3N2O5P [M + Na]+ 1 5.170215e-01
#> 135 898502597428500589 C6H4O3S2 [M + H]+ 2 2.480746e-01
#> 136 898502597428500590 C2H7NO3PS2 [M + H]+ 3 1.138148e-01
#> 137 898502597428500591 C5O8 [M + H]+ 4 3.361093e-02
#> 138 898502597428500592 C5H5F2OP [M + K]+ 5 3.248296e-02
#> 139 898502593141921781 C9H10O3S2 [M + H]+ 1 9.999998e-01
#> 140 898502593141921782 C9H8N2O3 [M + K]+ 2 1.216450e-07
#> 141 898502593141921783 C7H14NOS2 [M + K]+ 3 1.746974e-08
#> 142 898502593141921784 C7H6N5O2 [M + K]+ 4 7.617402e-09
#> 143 898502593141921785 C6H10NO6 [M + K]+ 5 4.812807e-09
#> 144 898502602251950327 C8H15F3N4O4P2 [M + Na]+ 1 5.664550e-01
#> 145 898502602251950328 C10H16N4O6P2 [M + Na]+ 2 1.690139e-01
#> 146 898502602251950329 C9H15N6O6P [M + K]+ 3 4.798962e-02
#> 147 898502602251950330 C12H16F2O7P2 [M + H]+ 4 3.552609e-02
#> 148 898502602251950331 C15H14N2O7 [M + K]+ 5 2.957325e-02
#> 149 898502595499120691 C12H21N3O2S2 [M + Na]+ 1 3.114775e-01
#> 150 898502595499120692 C14H16F3NO3 [M + Na]+ 2 2.347435e-01
#> 151 898502595499120693 C9H17N7O4 [M + K]+ 3 1.966176e-01
#> 152 898502595499120694 C11H17N3O7 [M + Na]+ 4 7.349925e-02
#> 153 898502595499120695 C15H20NO3PS [M + H]+ 5 4.114898e-02
#> 154 898502593884313611 C9H13N3O7 [M + H]+ 1 5.363058e-01
#> 155 898502593884313612 C10H14F3NO3 [M + Na]+ 2 3.145465e-01
#> 156 898502593884313613 C10H17N3O2S2 [M + H]+ 3 5.990327e-02
#> 157 898502593884313614 C13H16FNOS [M + Na]+ 4 3.486703e-02
#> 158 898502593884313615 C7H17N4O5 [M + K]+ 5 1.443834e-02
#> 159 898502596887435356 C16H20N4O5 [M + H]+ 1 9.990814e-01
#> 160 898502596887435357 C14H19F3N4O3 [M + H]+ 2 7.430065e-04
#> 161 898502596887435358 C13H21FN4O6 [M + H]+ 3 8.050980e-05
#> 162 898502596887435359 C19H22N2O3 [M + Na]+ 4 8.008012e-05
#> 163 898502596887435360 C12H22N8O2 [M + K]+ 5 4.753544e-06
#> 164 898502597772433537 C18H21O5P [M + Na]+ 1 2.021249e-01
#> 165 898502597772433538 C20H16N2O4 [M + Na]+ 2 3.391387e-02
#> 166 898502597772433539 C22H14N2O4 [M + H]+ 3 1.799972e-02
#> 167 898502597772433540 C17H14N4O6 [M + H]+ 4 1.713687e-02
#> 168 898502597772433541 C25H16O2 [M + Na]+ 5 1.116067e-02
#> 169 898502594857392165 C17H11F3N6O [M + Na]+ 1 4.565964e-01
#> 170 898502594857392166 C16H12F6N2O3 [M + H]+ 2 4.519528e-01
#> 171 898502594857392167 C16H15F3N2O5 [M + Na]+ 3 2.206899e-02
#> 172 898502594857392168 C18H13F3N2O5 [M + H]+ 4 1.671309e-02
#> 173 898502594857392169 C13H13F3N4O7 [M + H]+ 5 1.566861e-02
#> 174 898502593775261693 C10H15N3O5 [M + H]+ 1 9.998970e-01
#> 175 898502593775261694 C7H16FN3O6 [M + H]+ 2 4.696648e-05
#> 176 898502593775261695 C11H15N4O2 [M + Na]+ 3 3.457908e-05
#> 177 898502593775261696 C11H16F3NO [M + Na]+ 4 1.546989e-05
#> 178 898502593775261697 C9H13N7O [M + Na]+ 5 2.946559e-06
#> 179 898502599034919072 C20H14O3 [M + H]+ 1 4.106940e-02
#> 180 898502599034919073 C10H10N10O2 [M + H]+ 2 4.106940e-02
#> 181 898502599034919074 C11H20O8 [M + Na]+ 3 4.106940e-02
#> 182 898502599034919075 C12H16N4O4 [M + Na]+ 4 4.106940e-02
#> 183 898502599034919076 C7H16N6O6 [M + Na]+ 5 4.106940e-02
#> 184 898502600469371075 C5H3NO3S8 [M + H]+ 1 1.105718e-01
#> 185 898502600469371076 C4HNO6P2S5 [M + H]+ 2 1.105718e-01
#> 186 898502600469371077 C6H2NO3PS6 [M + Na]+ 3 1.105718e-01
#> 187 898502600469371078 C2H2NO8PS5 [M + Na]+ 4 1.105718e-01
#> 188 898502600469371079 C5HN3O3S6 [M + K]+ 5 1.105718e-01
#> 189 898502600846858444 C13H10N2O7 [M + H]+ 1 1.910722e-02
#> 190 898502600846858445 C14H6N6O3 [M + H]+ 2 1.910722e-02
#> 191 898502600846858446 C16H12O5 [M + Na]+ 3 1.910722e-02
#> 192 898502600846858447 C17H8N4O [M + Na]+ 4 1.910722e-02
#> 193 898502600846858448 C12H8N6O3 [M + Na]+ 5 1.910722e-02
#> 194 898502593972394001 C3N [M + H]+ 1 1.000000e+00
#> 195 898502595700447290 C16H23N3OS [M + H]+ 1 9.978901e-01
#> 196 898502595700447291 C13H21F2N3O3 [M + H]+ 2 1.249506e-03
#> 197 898502595700447292 C13H24F3NO2 [M + Na]+ 3 6.377164e-04
#> 198 898502595700447293 C14H25N3OS [M + Na]+ 4 2.073533e-04
#> 199 898502595700447294 C10H25N3O6 [M + Na]+ 5 7.836663e-06
#> 200 898502604982442326 C10H10ClN3O4 [M + K]+ 1 8.729955e-01
#> 201 898502604982442327 C10H12ClNO4S2 [M + H]+ 2 1.267221e-01
#> 202 898502604982442328 C9H12Cl3F2NO2 [M + H]+ 3 1.670667e-04
#> 203 898502604982442329 C12H11Cl2NO3 [M + Na]+ 4 6.627577e-05
#> 204 898502604982442330 C10H9Cl2N4O2 [M + Na]+ 5 2.460490e-05
#> 205 898502601777993967 C18H21NO2 [M + H]+ 1 9.698646e-01
#> 206 898502601777993968 C15H22FNO3 [M + H]+ 2 2.746008e-02
#> 207 898502601777993969 C13H27NO3 [M + K]+ 3 1.103918e-03
#> 208 898502601777993970 C11H26NO5P [M + H]+ 4 8.844751e-04
#> 209 898502601777993971 C13H24FNO3 [M + Na]+ 5 5.238109e-04
#> 210 898502594349881377 C18H35NO2 [M + H]+ 1 9.928552e-01
#> 211 898502594349881378 C6H29N14 [M + H]+ 2 7.119887e-03
#> 212 898502594349881379 C19H38P [M + H]+ 3 2.425272e-05
#> 213 898502594349881380 C17H40P [M + Na]+ 4 6.516224e-07
#> 214 898502598053451914 C15H24FNO3 [M + H]+ 1 7.148292e-01
#> 215 898502598053451915 C18H23NO2 [M + H]+ 2 2.851618e-01
#> 216 898502598053451916 C13H26FNO3 [M + Na]+ 3 7.705234e-06
#> 217 898502598053451917 C12H25F2NO4 [M + H]+ 4 1.291618e-06
#> 218 898502598053451918 C14H26N2O2P [M + H]+ 5 1.344520e-08
#> 219 898502601085933787 C15H14Cl2O3 [M + H]+ 1 9.999907e-01
#> 220 898502601085933788 C9H12O12 [M + H]+ 2 9.223622e-06
#> 221 898502601085933789 C12H15Cl2FO4 [M + H]+ 3 8.004319e-08
#> 222 898502601085933790 C11H12F2N2O4 [M + K]+ 4 2.904609e-08
#> 223 898502601085933791 C11H19AsO4 [M + Na]+ 5 4.984232e-11
#> 224 898502598128949394 C18H35NO2 [M + H]+ 1 1.666666e-01
#> 225 898502598128949395 C14H31N7 [M + H]+ 2 1.666666e-01
#> 226 898502598128949396 C16H33N4O [M + H]+ 3 1.666666e-01
#> 227 898502598128949397 C11H35N7S [M + H]+ 4 1.666666e-01
#> 228 898502598128949398 C14H35N4O [M + Na]+ 5 1.666666e-01
#> 229 898502601350174948 C18H33NO2 [M + H]+ 1 1.953529e-01
#> 230 898502601350174949 C14H29N7 [M + H]+ 2 1.953529e-01
#> 231 898502601350174950 C16H35NO2 [M + Na]+ 3 1.953529e-01
#> 232 898502601350174951 C17H38P [M + Na]+ 4 1.953529e-01
#> 233 898502601350174952 C16H37N2 [M + K]+ 5 1.953529e-01
#> 234 898502591904602056 C3N [M + H]+ 1 1.000000e+00
#> 235 898502592152066001 C8H14F2NO2P [M + H]+ 1 9.869238e-01
#> 236 898502592152066002 C11H13FNOP [M + H]+ 2 1.307013e-02
#> 237 898502592152066003 C7H10F3N3O2 [M + H]+ 3 6.021646e-06
#> 238 898502592152066004 C9H11N3O4 [M + H]+ 4 3.191369e-08
#> 239 898502592152066005 C6H12FN3O5 [M + H]+ 5 8.092388e-09
#> 240 898502606899239289 C15H16Cl3N3O2 [M + H]+ 1 9.976706e-01
#> 241 898502606899239290 C12H17Cl3FN3O3 [M + H]+ 2 2.317992e-03
#> 242 898502606899239291 C13H21Cl3NO3P [M + H]+ 3 9.632087e-06
#> 243 898502606899239292 C16H17Cl2N3O [M + K]+ 4 8.978087e-07
#> 244 898502606899239293 C13H18Cl3N3O2 [M + Na]+ 5 3.307548e-07
#> 245 898502600045746365 C11H11IN2O2 [M + H]+ 1 9.999998e-01
#> 246 898502600045746366 C8H9N2O9P [M + Na]+ 2 1.438853e-07
#> 247 898502600045746367 C6H9N6O6P [M + K]+ 3 2.356986e-08
#> 248 898502600045746368 C5H9F3N4O4P2 [M + Na]+ 4 7.776998e-09
#> 249 898502600045746369 C5H13N2O10P [M + K]+ 5 6.312024e-09
#> 250 898502602423916797 C11H12N2O2 [M + H]+ 1 6.835972e-01
#> 251 898502602423916798 C8H13FN2O3 [M + H]+ 2 3.159572e-01
#> 252 898502602423916799 C9H10N5O [M + H]+ 3 3.368157e-04
#> 253 898502602423916800 C9H11F3N2 [M + H]+ 4 9.063331e-05
#> 254 898502602423916801 C9H14N2O2 [M + Na]+ 5 1.686723e-05
#> 255 898502590000387989 C12H14N6O3 [M + H]+ 1 9.259157e-01
#> 256 898502590000387990 C10H16N6O3 [M + Na]+ 2 4.947849e-02
#> 257 898502590000387991 C11H18N2O7 [M + H]+ 3 1.845864e-02
#> 258 898502590000387992 C12H18N3O4 [M + Na]+ 4 2.593594e-03
#> 259 898502590000387993 C7H20N6O4 [M + K]+ 5 2.118601e-03
#> 260 898502598632265881 C7H19NO3S [M + Na]+ 1 9.687272e-01
#> 261 898502598632265882 C9H14FNO4 [M + H]+ 2 2.532378e-02
#> 262 898502598632265883 C10H10FN5 [M + H]+ 3 2.956722e-03
#> 263 898502598632265884 C5H17N4O2S [M + Na]+ 4 1.099239e-03
#> 264 898502598632265885 C12H13NO3 [M + H]+ 5 9.518677e-04
#> 265 898502594165331986 C13H18ClNO2 [M + H]+ 1 9.854218e-01
#> 266 898502594165331987 C8H15F2N3O4 [M + H]+ 2 6.214861e-03
#> 267 898502594165331988 C10H19ClFNO3 [M + H]+ 3 4.483686e-03
#> 268 898502594165331989 C11H14FN3O3 [M + H]+ 4 2.590329e-03
#> 269 898502594165331990 C14H19NO [M + K]+ 5 7.188836e-04
#> 270 898502603053062421 C18H35NO2 [M + H]+ 1 1.666666e-01
#> 271 898502603053062422 C14H31N7 [M + H]+ 2 1.666666e-01
#> 272 898502603053062423 C16H33N4O [M + H]+ 3 1.666666e-01
#> 273 898502603053062424 C11H35N7S [M + H]+ 4 1.666666e-01
#> 274 898502603053062425 C14H35N4O [M + Na]+ 5 1.666666e-01
#> 275 898502604638509382 C15H28N3O5 [M + H]+ 1 9.102406e-01
#> 276 898502604638509383 C13H26N6O4 [M + H]+ 2 8.975508e-02
#> 277 898502604638509384 C16H28N4O2 [M + Na]+ 3 4.357880e-06
#> 278 898502604638509385 C10H28N5O7 [M + H]+ 4 1.416462e-12
#> 279 898502604638509386 C10H27FN6O5 [M + H]+ 5 8.775916e-14
#> 280 898502603636070703 C14H30N2O4 [M + H]+ 1 1.985831e-01
#> 281 898502603636070704 C10H26N8O2 [M + H]+ 2 1.985831e-01
#> 282 898502603636070705 C12H28N5O3 [M + H]+ 3 1.985831e-01
#> 283 898502603636070706 C13H28N6 [M + Na]+ 4 1.985831e-01
#> 284 898502603636070707 C15H30N3O [M + Na]+ 5 1.985831e-01
#> 285 898502596405090385 C3N [M + H]+ 1 1.000000e+00
#> 286 898502597499803763 C8H8O9 [M + H]+ 1 9.476611e-01
#> 287 898502597499803764 C9H12O4S2 [M + H]+ 2 3.011308e-02
#> 288 898502597499803765 C9H10N2O4 [M + K]+ 3 1.311482e-02
#> 289 898502597499803766 C6H12NO7 [M + K]+ 4 1.847080e-03
#> 290 898502597499803767 C5H15NO4PS2 [M + H]+ 5 1.633250e-03
#> 291 898502602881095950 C13H10N2O7 [M + H]+ 1 1.910722e-02
#> 292 898502602881095951 C14H6N6O3 [M + H]+ 2 1.910722e-02
#> 293 898502602881095952 C16H12O5 [M + Na]+ 3 1.910722e-02
#> 294 898502602881095953 C17H8N4O [M + Na]+ 4 1.910722e-02
#> 295 898502602881095954 C12H8N6O3 [M + Na]+ 5 1.910722e-02
#> 296 898502596933572707 C21H24Cl2O4 [M + H]+ 1 9.999493e-01
#> 297 898502596933572708 C15H22O13 [M + H]+ 2 4.989530e-05
#> 298 898502596933572709 C19H26Cl2O4 [M + Na]+ 3 2.968811e-07
#> 299 898502596933572710 C22H25ClO3 [M + K]+ 4 2.739360e-07
#> 300 898502596933572711 C13H24O13 [M + Na]+ 5 1.685278e-07
#> 301 898502595763361857 C18H28N2O2 [M + H]+ 1 1.365475e-01
#> 302 898502595763361858 C15H32N2O2S [M + H]+ 2 1.365475e-01
#> 303 898502595763361859 C16H33O3P [M + H]+ 3 1.365475e-01
#> 304 898502595763361860 C21H30 [M + Na]+ 4 1.365475e-01
#> 305 898502595763361861 C8H28N9O2 [M + Na]+ 5 1.365475e-01
#> 306 898502599517264049 C5H10NO3PS2 [M + H]+ 1 9.827944e-01
#> 307 898502599517264050 C7H5N3O2S2 [M + H]+ 2 1.334122e-02
#> 308 898502599517264051 C3H5N3O7S [M + H]+ 3 2.061797e-03
#> 309 898502599517264052 C4H5N4O4S [M + Na]+ 4 1.448740e-03
#> 310 898502599517264053 C6H7NO6 [M + K]+ 5 1.790969e-04
#> 311 898502604760144206 C13H10N2O7 [M + H]+ 1 1.910722e-02
#> 312 898502604760144207 C14H6N6O3 [M + H]+ 2 1.910722e-02
#> 313 898502604760144208 C16H12O5 [M + Na]+ 3 1.910722e-02
#> 314 898502604760144209 C17H8N4O [M + Na]+ 4 1.910722e-02
#> 315 898502604760144210 C12H8N6O3 [M + Na]+ 5 1.910722e-02
#> 316 898502594245023770 C11H19N5O4P2 [M + K]+ 1 1.922721e-01
#> 317 898502594245023771 C11H15NO14 [M + H]+ 2 1.547599e-01
#> 318 898502594245023772 C10H13N5O10 [M + Na]+ 3 1.039205e-01
#> 319 898502594245023773 C17H18NO5P [M + K]+ 4 6.801196e-02
#> 320 898502594245023774 C11H9N9O6 [M + Na]+ 5 6.036935e-02
#> 321 898502608291748244 C5H8N2O3S2 [M + Na]+ 1 9.987859e-01
#> 322 898502608291748245 C4H4F2N2O5S [M + H]+ 2 1.007003e-03
#> 323 898502608291748246 C4H10NO4P2S [M + H]+ 3 1.214817e-04
#> 324 898502608291748247 C3H6FN3O4PS [M + H]+ 4 7.466663e-05
#> 325 898502608291748248 C5H4F2N3O2S [M + Na]+ 5 6.361660e-06
#> 326 898502587576080240 C12H14N2S [M + H]+ 1 9.075993e-01
#> 327 898502587576080241 C6H13F3N2O3 [M + H]+ 2 9.240064e-02
#> 328 898502587576080242 C7H20N2S2 [M + Na]+ 3 1.048099e-07
#> 329 898502587576080243 C11H16ClFO [M + H]+ 4 6.073630e-12
#> 330 898502587576080244 C10H16FO2P [M + H]+ 5 5.794188e-12
#> 331 898502607687768448 C12H17N3O8 [M + Na]+ 1 3.387766e-01
#> 332 898502607687768449 C16H17N3O3S [M + Na]+ 2 2.539218e-01
#> 333 898502607687768450 C21H17NO2 [M + K]+ 3 3.713319e-02
#> 334 898502607687768451 C10H11N9O6 [M + H]+ 4 3.283356e-02
#> 335 898502607687768452 C13H15N5O5S [M + H]+ 5 2.917442e-02
#> 336 898502617598908896 C10NO9P3 [M + Na]+ 1 2.665146e-01
#> 337 898502617598908897 C5H3NO12P4 [M + H]+ 2 4.610238e-02
#> 338 898502617598908898 C7H7NO6S6 [M + H]+ 3 4.610238e-02
#> 339 898502617598908899 C6H3NO11S4 [M + H]+ 4 4.610238e-02
#> 340 898502617598908900 C3HNO16S2 [M + Na]+ 5 4.610238e-02
#> 341 898502604525263159 C15H17ClN4 [M + H]+ 1 9.825634e-01
#> 342 898502604525263160 C11H22ClFO5 [M + H]+ 2 1.130960e-02
#> 343 898502604525263161 C10H14F2N6O2 [M + H]+ 3 3.758433e-03
#> 344 898502604525263162 C13H19ClN4 [M + Na]+ 4 1.384499e-03
#> 345 898502604525263163 C12H18ClFN4O [M + H]+ 5 3.073997e-04
#> 346 898502592047208393 C14H13F4N3O2S [M + H]+ 1 4.871605e-01
#> 347 898502592047208394 C17H12F3N3OS [M + H]+ 2 3.003241e-01
#> 348 898502592047208395 C13H12F3N3O6 [M + H]+ 3 1.524410e-01
#> 349 898502592047208396 C14H16FN3O5 [M + K]+ 4 2.158499e-02
#> 350 898502592047208397 C16H14FN3O4S [M + H]+ 5 1.425940e-02
#> 351 898502605817108830 C11H21NOS [M + H]+ 1 9.998611e-01
#> 352 898502605817108831 C11H18FNO2 [M + H]+ 2 1.388859e-04
#> 353 898502605817108832 C9H19N4S [M + H]+ 3 5.072899e-09
#> 354 898502605817108833 C9H23NOS [M + Na]+ 4 2.611369e-10
#> 355 898502605817108834 C11H17F2N2 [M + H]+ 5 6.570417e-11
#> 356 898502591116072880 C4H9FN2O3 [M + H]+ 1 9.999998e-01
#> 357 898502591116072881 C7H8N2O2 [M + H]+ 2 1.011408e-07
#> 358 898502591116072882 C7H14O [M + K]+ 3 5.163383e-08
#> 359 898502591116072883 C5H13O3P [M + H]+ 4 1.044165e-09
#> 360 898502591116072884 C10H10 [M + Na]+ 5 6.621865e-10
#> 361 898502597579495546 C13H10N2O7 [M + H]+ 1 1.832703e-02
#> 362 898502597579495547 C9H6N8O5 [M + H]+ 2 1.832703e-02
#> 363 898502597579495548 C16H12O5 [M + Na]+ 3 1.832703e-02
#> 364 898502597579495549 C12H8N6O3 [M + Na]+ 4 1.832703e-02
#> 365 898502597579495550 C13H16O6 [M + K]+ 5 1.832703e-02
#> 366 898502603585739049 C6H12N6O3 [M + H]+ 1 1.205845e-01
#> 367 898502603585739050 C14H16S [M + H]+ 2 1.205845e-01
#> 368 898502603585739051 C8H18O5 [M + Na]+ 3 1.205845e-01
#> 369 898502603585739052 C9H14N4O [M + Na]+ 4 1.205845e-01
#> 370 898502603585739053 C6H18N4O2 [M + K]+ 5 1.205845e-01
#> 371 898502603212445980 C10H10Cl3N4O [M + H]+ 1 5.975253e-01
#> 372 898502603212445981 C10H14Cl3NO2 [M + Na]+ 2 4.024250e-01
#> 373 898502603212445982 C8H14ClN2O4S [M + K]+ 3 2.696431e-05
#> 374 898502603212445983 C7H13ClN3O3PS [M + Na]+ 4 1.937216e-05
#> 375 898502603212445984 C13H13Cl2NO [M + K]+ 5 3.432771e-06
#> 376 898502608186890637 C12H16N2O4 [M + K]+ 1 9.774276e-01
#> 377 898502608186890638 C10H14N5O3 [M + K]+ 2 1.571814e-02
#> 378 898502608186890639 C12H18O4S2 [M + H]+ 3 3.926540e-03
#> 379 898502608186890640 C10H15F3N2O2 [M + K]+ 4 2.016859e-03
#> 380 898502608186890641 C7H16N4O5S [M + Na]+ 5 4.875065e-04
#> 381 898502606324619621 C20H34N10O11 [M + K]+ 1 5.228648e-01
#> 382 898502606324619622 C31H34N4O8 [M + K]+ 2 1.006196e-01
#> 383 898502606324619623 C22H34N6O14 [M + Na]+ 3 9.852530e-02
#> 384 898502606324619624 C26H34N6O9S [M + Na]+ 4 5.504990e-02
#> 385 898502606324619625 C24H28N12O7S [M + H]+ 5 4.004380e-02
#> 386 898502614159579602 C14H8Cl3F3N2O [M + H]+ 1 6.783754e-01
#> 387 898502614159579603 C11H9Cl3N4O5 [M + H]+ 2 2.585581e-01
#> 388 898502614159579604 C9H14Cl3N2O6P [M + H]+ 3 3.795000e-02
#> 389 898502614159579605 C10H10Cl3N6O2P [M + H]+ 4 1.474495e-02
#> 390 898502614159579606 C14H11Cl3N2O3 [M + Na]+ 5 3.308712e-03
#> 391 898502604567206207 C13H10N2O7 [M + H]+ 1 1.910722e-02
#> 392 898502604567206208 C14H6N6O3 [M + H]+ 2 1.910722e-02
#> 393 898502604567206209 C16H12O5 [M + Na]+ 3 1.910722e-02
#> 394 898502604567206210 C17H8N4O [M + Na]+ 4 1.910722e-02
#> 395 898502604567206211 C12H8N6O3 [M + Na]+ 5 1.910722e-02
#> 396 898502603531213091 C18H35NO2 [M + H]+ 1 1.666667e-01
#> 397 898502603531213092 C6H29N14 [M + H]+ 2 1.666667e-01
#> 398 898502603531213093 C19H38P [M + H]+ 3 1.666667e-01
#> 399 898502603531213094 C13H37N4OS [M + H]+ 4 1.666667e-01
#> 400 898502603531213095 C11H35N7S [M + H]+ 5 1.666667e-01
#> 401 898502599152359592 C20H27NO3 [M + H]+ 1 9.860751e-01
#> 402 898502599152359593 C18H29NO3 [M + Na]+ 2 1.357071e-02
#> 403 898502599152359594 C17H28FNO4 [M + H]+ 3 3.384195e-04
#> 404 898502599152359595 C18H25N4O2 [M + H]+ 4 1.571235e-05
#> 405 898502599152359596 C16H23N7O [M + H]+ 5 4.630007e-09
#> 406 898502601773799658 C14H30N2O4 [M + H]+ 1 1.973050e-01
#> 407 898502601773799659 C10H26N8O2 [M + H]+ 2 1.973050e-01
#> 408 898502601773799660 C6H22N14 [M + H]+ 3 1.973050e-01
#> 409 898502601773799661 C13H28N6 [M + Na]+ 4 1.973050e-01
#> 410 898502601773799662 C15H30N3O [M + Na]+ 5 1.973050e-01
#> 411 898502596988098665 C3N [M + H]+ 1 1.000000e+00
#> 412 898502600884607187 C13H18O8 [M + H]+ 1 3.330436e-02
#> 413 898502600884607188 C20H14O3 [M + H]+ 2 3.330436e-02
#> 414 898502600884607189 C11H20O8 [M + Na]+ 3 3.330436e-02
#> 415 898502600884607190 C12H16N4O4 [M + Na]+ 4 3.330436e-02
#> 416 898502600884607191 C7H16N6O6 [M + Na]+ 5 3.330436e-02
#> 417 898502610040773035 C10H14ClN2O4 [M + Na]+ 1 3.324290e-01
#> 418 898502610040773036 C5H15N3O7S [M + Na]+ 2 1.912892e-01
#> 419 898502610040773037 C8H11N3O7 [M + Na]+ 3 1.333987e-01
#> 420 898502610040773038 C5H17N3O5P2 [M + Na]+ 4 5.724719e-02
#> 421 898502610040773039 C9H18NO3PS2 [M + H]+ 5 5.239494e-02
#> 422 898502615807941082 C14H4N2O8 [M + H]+ 1 1.840496e-02
#> 423 898502615807941083 C9H4N4O10 [M + H]+ 2 1.840496e-02
#> 424 898502615807941084 C17H6O6 [M + Na]+ 3 1.840496e-02
#> 425 898502615807941085 C12H6N2O8 [M + Na]+ 4 1.840496e-02
#> 426 898502615807941086 C14H10O7 [M + K]+ 5 1.840496e-02
#> 427 898502610636364211 C5H3NO3S8 [M + H]+ 1 1.105718e-01
#> 428 898502610636364212 C4HNO6P2S5 [M + H]+ 2 1.105718e-01
#> 429 898502610636364213 C6H2NO3PS6 [M + Na]+ 3 1.105718e-01
#> 430 898502610636364214 C2H2NO8PS5 [M + Na]+ 4 1.105718e-01
#> 431 898502610636364215 C5HN3O3S6 [M + K]+ 5 1.105718e-01
#> 432 898502612343445954 C26H34ClN7O7 [M + H]+ 1 1.829033e-01
#> 433 898502612343445955 C30H34ClN7O2S [M + H]+ 2 1.597942e-01
#> 434 898502612343445956 C29H38ClN3O6S [M + H]+ 3 1.333803e-01
#> 435 898502612343445957 C25H38ClN3O11 [M + H]+ 4 9.464681e-02
#> 436 898502612343445958 C28H40ClNO9 [M + Na]+ 5 7.549089e-02
#> 437 898502610674112955 C21H32N4O10S2 [M + K]+ 1 3.532357e-01
#> 438 898502610674112956 C20H36O14S2 [M + K]+ 2 1.890406e-01
#> 439 898502610674112957 C19H32O19 [M + K]+ 3 1.160716e-01
#> 440 898502610674112958 C21H34N2O10S4 [M + H]+ 4 1.149641e-01
#> 441 898502610674112959 C18H30N6O11S3 [M + H]+ 5 4.817907e-02
#> 442 898502599596955832 C11H12FNO [M + H]+ 1 9.999850e-01
#> 443 898502599596955833 C9H10FN4 [M + H]+ 2 1.500664e-05
#> 444 898502599596955834 C14H11N [M + H]+ 3 3.953866e-08
#> 445 898502599596955835 C9H14FNO [M + Na]+ 4 3.744647e-09
#> 446 898502599601150140 C8H19OP2 [M + H]+ 5 2.415496e-12
#> 447 898502604978248021 C3N [M + H]+ 1 1.000000e+00
#> 448 898502607868123532 C3N [M + H]+ 1 1.000000e+00
#> 449 898502606874073458 C22H40N4O13 [M + K]+ 1 4.286981e-01
#> 450 898502606874073459 C29H36N4O7S [M + Na]+ 2 3.186692e-01
#> 451 898502606874073460 C22H34N6O14 [M + H]+ 3 6.294379e-02
#> 452 898502606874073461 C26H40N4O8S [M + K]+ 4 6.256114e-02
#> 453 898502606874073462 C34H36N2O6 [M + K]+ 5 5.729763e-02
#> 454 898502609126414747 C16H23N3OS [M + H]+ 1 9.958504e-01
#> 455 898502609126414748 C13H24F3NO2 [M + Na]+ 2 2.057167e-03
#> 456 898502609126414749 C18H21F2NO [M + H]+ 3 1.322339e-03
#> 457 898502609126414750 C15H23N3O2Si [M + H]+ 4 2.679867e-04
#> 458 898502609126414751 C13H24FN3O2S [M + H]+ 5 2.313416e-04
#> 459 898502613131975114 C5H3NO3S8 [M + H]+ 1 1.105718e-01
#> 460 898502613131975115 C4HNO6P2S5 [M + H]+ 2 1.105718e-01
#> 461 898502613131975116 C6H2NO3PS6 [M + Na]+ 3 1.105718e-01
#> 462 898502613131975117 C2H2NO8PS5 [M + Na]+ 4 1.105718e-01
#> 463 898502613131975118 C5HN3O3S6 [M + K]+ 5 1.105718e-01
#> 464 898502609210300835 C20H27NO3 [M + H]+ 1 9.984495e-01
#> 465 898502609210300836 C17H28FNO4 [M + H]+ 2 7.758912e-04
#> 466 898502609210300837 C18H29NO3 [M + Na]+ 3 7.744089e-04
#> 467 898502609210300838 C18H25N4O2 [M + H]+ 4 1.652845e-07
#> 468 898502609210300839 C16H23N7O [M + H]+ 5 1.547618e-10
#> 469 898502620170017255 C13H14ClN5O4 [M + K]+ 1 9.087754e-01
#> 470 898502620170017256 C11H21N3O3S3 [M + K]+ 2 3.482544e-02
#> 471 898502620170017257 C15H14ClNO7 [M + Na]+ 3 1.051995e-02
#> 472 898502620170017258 C16H10ClN5O3 [M + Na]+ 4 1.042529e-02
#> 473 898502620170017259 C10H17N3O8S [M + K]+ 5 9.959804e-03
#> 474 898502607809403270 C10H16O5 [M + H]+ 1 1.008351e-01
#> 475 898502607809403271 C6H12N6O3 [M + H]+ 2 1.008351e-01
#> 476 898502607809403272 C8H18O5 [M + Na]+ 3 1.008351e-01
#> 477 898502607809403273 C9H14N4O [M + Na]+ 4 1.008351e-01
#> 478 898502607809403274 C8H20NO3 [M + K]+ 5 1.008351e-01
#> 479 898502605628365148 C3N [M + H]+ 1 5.000000e-01
#> 480 898502605628365149 CH2N [M + Na]+ 2 5.000000e-01
#> 481 898502606693718379 C10H19FN2O3 [M + H]+ 1 9.958661e-01
#> 482 898502606693718380 C13H24O [M + K]+ 2 4.079450e-03
#> 483 898502606693718381 C11H23O3P [M + H]+ 3 2.198774e-05
#> 484 898502606693718382 C16H20 [M + Na]+ 4 1.128821e-05
#> 485 898502606693718383 C13H18N2O2 [M + H]+ 5 1.088151e-05
#> siriusScore isotopeScore treeScore lipidAnnotation xcms_fts
#> 1 27.2453304 3.12116302 24.1241673 FALSE CP056
#> 2 26.1307477 3.49689534 22.6338524 FALSE CP056
#> 3 25.0996079 2.17590989 22.9236981 FALSE CP056
#> 4 24.3279315 1.23685579 23.0910757 FALSE CP056
#> 5 23.7457784 2.00294302 21.7428354 FALSE CP056
#> 6 20.6492726 5.29821002 15.3510626 FALSE CP012
#> 7 19.8169410 3.49178201 16.3251590 FALSE CP012
#> 8 17.6675036 3.43753401 14.2299696 FALSE CP012
#> 9 16.8500760 4.92946074 11.9206153 FALSE CP012
#> 10 16.3700309 2.17736141 14.1926695 FALSE CP012
#> 11 0.0000000 0.00000000 0.0000000 FALSE CP039
#> 12 0.0000000 0.00000000 0.0000000 FALSE CP039
#> 13 0.0000000 0.00000000 0.0000000 FALSE CP039
#> 14 0.0000000 0.00000000 0.0000000 FALSE CP039
#> 15 0.0000000 0.00000000 0.0000000 FALSE CP039
#> 16 0.0000000 0.00000000 0.0000000 FALSE CP097
#> 17 0.0000000 0.00000000 0.0000000 FALSE CP097
#> 18 0.0000000 0.00000000 0.0000000 FALSE CP097
#> 19 0.0000000 0.00000000 0.0000000 FALSE CP097
#> 20 0.0000000 0.00000000 0.0000000 FALSE CP097
#> 21 0.0000000 0.00000000 0.0000000 FALSE CP029
#> 22 0.0000000 0.00000000 0.0000000 FALSE CP029
#> 23 0.0000000 0.00000000 0.0000000 FALSE CP029
#> 24 0.0000000 0.00000000 0.0000000 FALSE CP029
#> 25 0.0000000 0.00000000 0.0000000 FALSE CP029
#> 26 0.0000000 0.00000000 0.0000000 FALSE CP105
#> 27 0.0000000 0.00000000 0.0000000 FALSE CP083
#> 28 0.0000000 0.00000000 0.0000000 FALSE CP083
#> 29 0.0000000 0.00000000 0.0000000 FALSE CP083
#> 30 0.0000000 0.00000000 0.0000000 FALSE CP083
#> 31 0.0000000 0.00000000 0.0000000 FALSE CP083
#> 32 19.3304812 10.46267011 8.8678111 FALSE CP013
#> 33 18.0787138 9.65331846 8.4253953 FALSE CP013
#> 34 16.9536759 10.60864657 6.3450294 FALSE CP013
#> 35 16.1205196 10.24651541 5.8740042 FALSE CP013
#> 36 16.0333589 8.02926076 8.0040982 FALSE CP013
#> 37 0.0000000 0.00000000 0.0000000 FALSE CP108
#> 38 5.0101202 5.01012021 0.0000000 FALSE CP071
#> 39 2.9154047 2.91540467 0.0000000 FALSE CP071
#> 40 2.6770876 2.67708759 0.0000000 FALSE CP071
#> 41 2.3543490 2.35434899 0.0000000 FALSE CP071
#> 42 1.9384196 1.93841964 0.0000000 FALSE CP071
#> 43 0.0000000 0.00000000 0.0000000 FALSE CP058
#> 44 0.0000000 0.00000000 0.0000000 FALSE CP058
#> 45 0.0000000 0.00000000 0.0000000 FALSE CP058
#> 46 0.0000000 0.00000000 0.0000000 FALSE CP058
#> 47 0.0000000 0.00000000 0.0000000 FALSE CP058
#> 48 15.8067925 0.00000000 15.8067925 FALSE CP053
#> 49 14.2436395 0.00000000 14.2436395 FALSE CP053
#> 50 14.1378003 0.00000000 14.1378003 FALSE CP053
#> 51 12.2319752 0.00000000 12.2319752 FALSE CP053
#> 52 12.1303290 0.00000000 12.1303290 FALSE CP053
#> 53 27.4220182 8.44398736 18.9780308 FALSE CP026
#> 54 24.5557929 8.24790677 16.3078862 FALSE CP026
#> 55 21.9652454 2.93437337 19.0308720 FALSE CP026
#> 56 15.1792898 2.66600866 12.5132812 FALSE CP026
#> 57 14.5916493 2.00634970 12.5852996 FALSE CP026
#> 58 20.8310154 11.40189717 9.4291183 FALSE CP018
#> 59 17.1245875 9.37356655 7.7510210 FALSE CP018
#> 60 14.5435334 11.16202931 3.3815041 FALSE CP018
#> 61 14.4843985 10.80955133 3.6748472 FALSE CP018
#> 62 14.4323666 7.61592261 6.8164440 FALSE CP018
#> 63 23.4902343 3.80166273 19.6885715 FALSE CP080
#> 64 22.3032671 4.44221627 17.8610508 FALSE CP080
#> 65 17.5493570 4.96463011 12.5847269 FALSE CP080
#> 66 16.5711584 5.71360095 10.8575575 FALSE CP080
#> 67 16.3981786 3.21991630 13.1782624 FALSE CP080
#> 68 99.7744695 1.98216298 97.7923065 FALSE CP073
#> 69 91.2271752 1.68406028 89.5431149 FALSE CP073
#> 70 38.0566788 0.00000000 38.0566788 FALSE CP073
#> 71 32.8957964 0.00000000 32.8957964 FALSE CP073
#> 72 29.1568542 2.82575212 26.3311021 FALSE CP073
#> 73 15.8605388 0.00000000 15.8605388 FALSE CP069
#> 74 14.0662247 0.00000000 14.0662247 FALSE CP069
#> 75 13.7527850 0.00000000 13.7527850 FALSE CP069
#> 76 12.6078078 0.00000000 12.6078078 FALSE CP069
#> 77 11.9216932 0.00000000 11.9216932 FALSE CP069
#> 78 0.0000000 0.00000000 0.0000000 FALSE CP087
#> 79 0.0000000 0.00000000 0.0000000 FALSE CP087
#> 80 0.0000000 0.00000000 0.0000000 FALSE CP087
#> 81 0.0000000 0.00000000 0.0000000 FALSE CP087
#> 82 0.0000000 0.00000000 0.0000000 FALSE CP087
#> 83 51.6880407 5.03406106 46.6539796 FALSE CP022
#> 84 41.4119361 5.13946070 36.2724754 FALSE CP022
#> 85 41.0487313 1.10592000 39.9428113 FALSE CP022
#> 86 40.3206707 6.47351208 33.8471586 FALSE CP022
#> 87 38.3748032 4.53833588 33.8364673 FALSE CP022
#> 88 13.2267354 5.20657620 8.0201592 FALSE CP068
#> 89 12.9083939 0.00000000 12.9083939 FALSE CP068
#> 90 11.3783696 3.27918277 8.0991868 FALSE CP068
#> 91 10.9703759 1.91765630 9.0527196 FALSE CP068
#> 92 10.6896484 4.44412552 6.2455229 FALSE CP068
#> 93 0.0000000 0.00000000 0.0000000 FALSE CP019
#> 94 0.0000000 0.00000000 0.0000000 FALSE CP019
#> 95 0.0000000 0.00000000 0.0000000 FALSE CP019
#> 96 0.0000000 0.00000000 0.0000000 FALSE CP019
#> 97 0.0000000 0.00000000 0.0000000 FALSE CP019
#> 98 85.8578771 12.56659250 73.2912846 FALSE CP043
#> 99 77.6814423 10.16451134 67.5169310 FALSE CP043
#> 100 67.5219618 0.00000000 67.5219618 FALSE CP043
#> 101 62.7013429 1.37323866 61.3281042 FALSE CP043
#> 102 61.5677675 0.00000000 61.5677675 FALSE CP043
#> 103 0.0000000 0.00000000 0.0000000 FALSE CP046
#> 104 0.0000000 0.00000000 0.0000000 FALSE CP046
#> 105 0.0000000 0.00000000 0.0000000 FALSE CP046
#> 106 0.0000000 0.00000000 0.0000000 FALSE CP046
#> 107 0.0000000 0.00000000 0.0000000 FALSE CP046
#> 108 65.1425388 3.89407671 61.2484621 FALSE CP077
#> 109 65.0688752 4.14655564 60.9223196 FALSE CP077
#> 110 51.2610469 3.41543523 47.8456117 FALSE CP077
#> 111 39.7775937 4.99051012 34.7870836 FALSE CP077
#> 112 39.6660208 1.76219566 37.9038251 FALSE CP077
#> 113 41.6348273 2.90537470 38.7294526 FALSE CP040
#> 114 38.0817985 1.70336276 36.3784358 FALSE CP040
#> 115 27.2434257 0.84238141 26.4010443 FALSE CP040
#> 116 21.9199384 0.04696681 21.8729716 FALSE CP040
#> 117 17.8592772 1.93617320 15.9231040 FALSE CP040
#> 118 0.0000000 0.00000000 0.0000000 FALSE CP109
#> 119 0.0000000 0.00000000 0.0000000 FALSE CP109
#> 120 0.0000000 0.00000000 0.0000000 FALSE CP109
#> 121 0.0000000 0.00000000 0.0000000 FALSE CP109
#> 122 0.0000000 0.00000000 0.0000000 FALSE CP109
#> 123 0.0000000 0.00000000 0.0000000 FALSE CP084
#> 124 0.0000000 0.00000000 0.0000000 FALSE CP084
#> 125 0.0000000 0.00000000 0.0000000 FALSE CP084
#> 126 0.0000000 0.00000000 0.0000000 FALSE CP084
#> 127 0.0000000 0.00000000 0.0000000 FALSE CP084
#> 128 8.1385526 0.00000000 8.1385526 FALSE CP042
#> 129 5.8227137 0.00000000 5.8227137 FALSE CP042
#> 130 5.2202083 0.00000000 5.2202083 FALSE CP042
#> 131 5.0906700 0.00000000 5.0906700 FALSE CP042
#> 132 2.4958769 0.00000000 2.4958769 FALSE CP042
#> 133 0.0000000 0.00000000 0.0000000 FALSE CP112
#> 134 14.0146033 0.92977022 13.0848331 FALSE CP067
#> 135 13.2802486 5.21920265 8.0610460 FALSE CP067
#> 136 12.5010917 4.23706873 8.2640230 FALSE CP067
#> 137 11.2813703 2.17282931 9.1085410 FALSE CP067
#> 138 11.2472346 3.53484916 7.7123854 FALSE CP067
#> 139 37.6500669 4.33422608 33.3158408 FALSE CP070
#> 140 21.7279082 1.52309720 20.2048110 FALSE CP070
#> 141 19.7872716 0.00000000 19.7872716 FALSE CP070
#> 142 18.9572366 3.97387297 14.9833636 FALSE CP070
#> 143 18.4980816 3.27177518 15.2263064 FALSE CP070
#> 144 11.9915204 4.89602019 7.0955002 FALSE CP099
#> 145 10.7821040 4.16075278 6.6213512 FALSE CP099
#> 146 9.5231075 0.00000000 9.5231075 FALSE CP099
#> 147 9.2223901 4.99438685 4.2280032 FALSE CP099
#> 148 9.0389929 0.00000000 9.0389929 FALSE CP099
#> 149 8.4601253 2.62351802 5.8366073 FALSE CP049
#> 150 8.1772919 1.69993914 6.4773527 FALSE CP049
#> 151 8.0000589 2.88411063 5.1159483 FALSE CP049
#> 152 7.0160736 2.81679918 4.1992744 FALSE CP049
#> 153 6.4359974 3.36714449 3.0688529 FALSE CP049
#> 154 24.5127289 2.71155827 21.8011706 FALSE CP047
#> 155 23.9791561 3.21975869 20.7593975 FALSE CP047
#> 156 22.3207554 2.52055979 19.8001956 FALSE CP047
#> 157 21.7795660 3.44828745 18.3312786 FALSE CP047
#> 158 20.8979112 2.76707330 18.1308379 FALSE CP047
#> 159 35.8534113 5.47689414 30.3765172 FALSE CP079
#> 160 28.6495246 3.42232214 25.2272025 FALSE CP079
#> 161 26.4271987 4.79505824 21.6321405 FALSE CP079
#> 162 26.4218475 4.51302539 21.9088221 FALSE CP079
#> 163 23.5977102 0.00000000 23.5977102 FALSE CP079
#> 164 2.8964897 2.89648973 0.0000000 FALSE CP110
#> 165 1.1114279 1.11142791 0.0000000 FALSE CP110
#> 166 0.4779599 0.47795986 0.0000000 FALSE CP110
#> 167 0.4288359 0.42883591 0.0000000 FALSE CP110
#> 168 0.0000000 0.00000000 0.0000000 FALSE CP110
#> 169 19.7962351 3.78533073 16.0109043 FALSE CP093
#> 170 19.7860130 4.45067758 15.3353354 FALSE CP093
#> 171 16.7666086 4.41697784 12.3496307 FALSE CP093
#> 172 16.4886275 2.49256180 13.9960657 FALSE CP093
#> 173 16.4240944 4.14612423 12.2779702 FALSE CP093
#> 174 29.2775412 3.23997170 26.0375695 FALSE CP023
#> 175 19.3115677 1.17662348 18.1349442 FALSE CP023
#> 176 19.0053824 3.14081005 15.8645724 FALSE CP023
#> 177 18.2010292 3.28536348 14.9156658 FALSE CP023
#> 178 16.5427716 2.95089342 13.5918782 FALSE CP023
#> 179 0.0000000 0.00000000 0.0000000 FALSE CP048
#> 180 0.0000000 0.00000000 0.0000000 FALSE CP048
#> 181 0.0000000 0.00000000 0.0000000 FALSE CP048
#> 182 0.0000000 0.00000000 0.0000000 FALSE CP048
#> 183 0.0000000 0.00000000 0.0000000 FALSE CP048
#> 184 0.0000000 0.00000000 0.0000000 FALSE CP059
#> 185 0.0000000 0.00000000 0.0000000 FALSE CP059
#> 186 0.0000000 0.00000000 0.0000000 FALSE CP059
#> 187 0.0000000 0.00000000 0.0000000 FALSE CP059
#> 188 0.0000000 0.00000000 0.0000000 FALSE CP059
#> 189 0.0000000 0.00000000 0.0000000 FALSE CP032
#> 190 0.0000000 0.00000000 0.0000000 FALSE CP032
#> 191 0.0000000 0.00000000 0.0000000 FALSE CP032
#> 192 0.0000000 0.00000000 0.0000000 FALSE CP032
#> 193 0.0000000 0.00000000 0.0000000 FALSE CP032
#> 194 0.0000000 0.00000000 0.0000000 FALSE CP111
#> 195 30.2443036 4.18468534 26.0596182 FALSE CP086
#> 196 23.5614083 3.25447657 20.3069317 FALSE CP086
#> 197 22.8887989 2.61306755 20.2757313 FALSE CP086
#> 198 21.7653294 4.36690012 17.3984293 FALSE CP086
#> 199 18.4897182 2.62992980 15.8597884 FALSE CP086
#> 200 48.6236226 1.36799061 47.2556320 FALSE CP033
#> 201 46.6936888 0.00000000 46.6936888 FALSE CP033
#> 202 40.0623301 0.00000000 40.0623301 FALSE CP033
#> 203 39.1377613 0.00000000 39.1377613 FALSE CP033
#> 204 38.1468826 0.00000000 38.1468826 FALSE CP033
#> 205 41.8036419 0.00000000 41.8036419 FALSE CP094
#> 206 38.2392189 0.00000000 38.2392189 FALSE CP094
#> 207 35.0253513 0.00000000 35.0253513 FALSE CP094
#> 208 34.8037245 0.00000000 34.8037245 FALSE CP094
#> 209 34.2798608 0.00000000 34.2798608 FALSE CP094
#> 210 1.4352178 0.00000000 1.4352178 FALSE CP008
#> 211 -3.5024751 1.48805981 -4.9905350 FALSE CP008
#> 212 -9.1845937 0.00000000 -9.1845937 FALSE CP008
#> 213 -12.8014123 1.86627551 -14.6676878 FALSE CP008
#> 214 55.9104184 5.56256531 50.3478530 FALSE CP041
#> 215 54.9914316 4.78810012 50.2033314 FALSE CP041
#> 216 44.4725193 3.95668051 40.5158388 FALSE CP041
#> 217 42.6865154 3.76050975 38.9260056 FALSE CP041
#> 218 38.1214864 5.63305434 32.4884321 FALSE CP041
#> 219 83.1132665 9.17124565 73.9420208 FALSE CP100
#> 220 71.5195331 2.87681276 68.6427203 FALSE CP100
#> 221 66.7725763 10.73577080 56.0368055 FALSE CP100
#> 222 65.7588939 0.00000000 65.7588939 FALSE CP100
#> 223 59.3911191 3.47992350 55.9111956 FALSE CP100
#> 224 0.0000000 0.00000000 0.0000000 FALSE CP017
#> 225 0.0000000 0.00000000 0.0000000 FALSE CP017
#> 226 0.0000000 0.00000000 0.0000000 FALSE CP017
#> 227 0.0000000 0.00000000 0.0000000 FALSE CP017
#> 228 0.0000000 0.00000000 0.0000000 FALSE CP017
#> 229 0.0000000 0.00000000 0.0000000 FALSE CP007
#> 230 0.0000000 0.00000000 0.0000000 FALSE CP007
#> 231 0.0000000 0.00000000 0.0000000 FALSE CP007
#> 232 0.0000000 0.00000000 0.0000000 FALSE CP007
#> 233 0.0000000 0.00000000 0.0000000 FALSE CP007
#> 234 0.0000000 0.00000000 0.0000000 FALSE CP113
#> 235 54.5504979 2.18513497 52.3653630 FALSE CP024
#> 236 50.2262345 1.88548917 48.3407453 FALSE CP024
#> 237 42.5435104 1.72364997 40.8198604 FALSE CP024
#> 238 37.3034296 2.64443462 34.6589950 FALSE CP024
#> 239 35.9313184 0.36663643 35.5646820 FALSE CP024
#> 240 38.6724833 13.56874166 25.1037416 FALSE CP034
#> 241 32.6077612 15.32626956 17.2814916 FALSE CP034
#> 242 27.1244047 15.27990017 11.8445045 FALSE CP034
#> 243 24.7515065 0.00000000 24.7515065 FALSE CP034
#> 244 23.7529269 11.05374824 12.6991787 FALSE CP034
#> 245 38.2020300 2.35981987 35.8422101 FALSE CP098
#> 246 22.4477808 2.63203814 19.8157427 FALSE CP098
#> 247 20.6387331 0.00000000 20.6387331 FALSE CP098
#> 248 19.5299348 1.35542797 18.1745068 FALSE CP098
#> 249 19.3212208 0.00000000 19.3212208 FALSE CP098
#> 250 25.2886308 3.57422728 21.7144036 FALSE CP081
#> 251 24.5168687 2.56771586 21.9491528 FALSE CP081
#> 252 17.6730426 3.41148150 14.2615611 FALSE CP081
#> 253 16.3603286 2.84538785 13.5149407 FALSE CP081
#> 254 14.6788792 2.54043519 12.1384440 FALSE CP081
#> 255 22.6132776 4.44671747 18.1665601 FALSE CP054
#> 256 19.6840324 4.71570454 14.9683278 FALSE CP054
#> 257 18.6980269 4.55527869 14.1427482 FALSE CP054
#> 258 16.7355389 4.78574736 11.9497915 FALSE CP054
#> 259 16.5332502 0.00000000 16.5332502 FALSE CP054
#> 260 14.1646224 0.00000000 14.1646224 FALSE CP003
#> 261 10.5203834 0.00000000 10.5203834 FALSE CP003
#> 262 8.3727207 0.00000000 8.3727207 FALSE CP003
#> 263 7.3832573 0.00000000 7.3832573 FALSE CP003
#> 264 7.2393101 0.00000000 7.2393101 FALSE CP003
#> 265 35.1320883 6.81378606 28.3183023 FALSE CP025
#> 266 30.0659620 3.19349471 26.8724673 FALSE CP025
#> 267 29.7394642 8.49887074 21.2405934 FALSE CP025
#> 268 29.1908034 1.90636941 27.2844340 FALSE CP025
#> 269 27.9089629 0.00000000 27.9089629 FALSE CP025
#> 270 0.0000000 0.00000000 0.0000000 FALSE CP015
#> 271 0.0000000 0.00000000 0.0000000 FALSE CP015
#> 272 0.0000000 0.00000000 0.0000000 FALSE CP015
#> 273 0.0000000 0.00000000 0.0000000 FALSE CP015
#> 274 0.0000000 0.00000000 0.0000000 FALSE CP015
#> 275 85.7285497 1.34947759 84.3790721 FALSE CP095
#> 276 83.4119254 2.55726704 80.8546584 FALSE CP095
#> 277 73.4790712 0.20646192 73.2726092 FALSE CP095
#> 278 58.5397372 2.40185455 56.1378826 FALSE CP095
#> 279 55.7584159 2.18195464 53.5764613 FALSE CP095
#> 280 0.0000000 0.00000000 0.0000000 FALSE CP038
#> 281 0.0000000 0.00000000 0.0000000 FALSE CP038
#> 282 0.0000000 0.00000000 0.0000000 FALSE CP038
#> 283 0.0000000 0.00000000 0.0000000 FALSE CP038
#> 284 0.0000000 0.00000000 0.0000000 FALSE CP038
#> 285 0.0000000 0.00000000 0.0000000 FALSE CP106
#> 286 23.2713654 2.30044223 20.9709231 FALSE CP064
#> 287 19.8223281 4.30090144 15.5214266 FALSE CP064
#> 288 18.9911111 1.84167232 17.1494388 FALSE CP064
#> 289 17.0309746 3.92096441 13.1100102 FALSE CP064
#> 290 16.9079401 5.85690810 11.0510320 FALSE CP064
#> 291 0.0000000 0.00000000 0.0000000 FALSE CP031
#> 292 0.0000000 0.00000000 0.0000000 FALSE CP031
#> 293 0.0000000 0.00000000 0.0000000 FALSE CP031
#> 294 0.0000000 0.00000000 0.0000000 FALSE CP031
#> 295 0.0000000 0.00000000 0.0000000 FALSE CP031
#> 296 48.1607698 14.19077596 33.9699938 FALSE CP101
#> 297 38.2552367 1.19048986 37.0647468 FALSE CP101
#> 298 33.1308865 14.24780047 18.8830860 FALSE CP101
#> 299 33.0504491 0.00000000 33.0504491 FALSE CP101
#> 300 32.5646555 0.00000000 32.5646555 FALSE CP101
#> 301 0.0000000 0.00000000 0.0000000 FALSE CP085
#> 302 0.0000000 0.00000000 0.0000000 FALSE CP085
#> 303 0.0000000 0.00000000 0.0000000 FALSE CP085
#> 304 0.0000000 0.00000000 0.0000000 FALSE CP085
#> 305 0.0000000 0.00000000 0.0000000 FALSE CP085
#> 306 16.6133444 5.18119885 11.4321455 FALSE CP014
#> 307 12.3138029 2.29940681 10.0143961 FALSE CP014
#> 308 10.4465225 4.32007147 6.1264510 FALSE CP014
#> 309 10.0936389 4.25719797 5.8364409 FALSE CP014
#> 310 8.0031162 3.76928179 4.2338344 FALSE CP014
#> 311 0.0000000 0.00000000 0.0000000 FALSE CP027
#> 312 0.0000000 0.00000000 0.0000000 FALSE CP027
#> 313 0.0000000 0.00000000 0.0000000 FALSE CP027
#> 314 0.0000000 0.00000000 0.0000000 FALSE CP027
#> 315 0.0000000 0.00000000 0.0000000 FALSE CP027
#> 316 4.4597922 5.12693710 -0.6671449 FALSE CP072
#> 317 4.2427552 2.34434648 1.8984087 FALSE CP072
#> 318 3.8445064 3.02512257 0.8193839 FALSE CP072
#> 319 3.4205639 3.19978398 0.2207799 FALSE CP072
#> 320 3.3013618 2.84803402 0.4533278 FALSE CP072
#> 321 49.0001142 2.10072180 46.8993924 FALSE CP089
#> 322 42.1005527 4.27325844 37.8272943 FALSE CP089
#> 323 39.9855819 4.33664856 35.6489334 FALSE CP089
#> 324 39.4988518 4.54545227 34.9533995 FALSE CP089
#> 325 37.0361079 4.91359665 32.1225112 FALSE CP089
#> 326 48.2518697 0.00000000 48.2518697 FALSE CP004
#> 327 45.9672007 0.00000000 45.9672007 FALSE CP004
#> 328 32.2777043 0.00000000 32.2777043 FALSE CP004
#> 329 22.5217575 0.00000000 22.5217575 FALSE CP004
#> 330 22.4746564 0.00000000 22.4746564 FALSE CP004
#> 331 6.9599764 2.72805256 4.2319239 FALSE CP088
#> 332 6.6716619 4.25627554 2.4153863 FALSE CP088
#> 333 4.7491468 0.00000000 4.7491468 FALSE CP088
#> 334 4.6260866 2.37680895 2.2492777 FALSE CP088
#> 335 4.5079280 3.91486283 0.5930651 FALSE CP088
#> 336 1.7545644 1.75456443 0.0000000 FALSE CP092
#> 337 0.0000000 0.00000000 0.0000000 FALSE CP092
#> 338 0.0000000 0.00000000 0.0000000 FALSE CP092
#> 339 0.0000000 0.00000000 0.0000000 FALSE CP092
#> 340 0.0000000 0.00000000 0.0000000 FALSE CP092
#> 341 21.2843133 9.32059450 11.9637188 FALSE CP055
#> 342 16.8198000 8.14780433 8.6719956 FALSE CP055
#> 343 15.7181506 2.96725543 12.7508952 FALSE CP055
#> 344 14.7194869 7.46468731 7.2547996 FALSE CP055
#> 345 13.2145419 8.85062360 4.3639183 FALSE CP055
#> 346 17.7193155 4.01553519 13.7037803 FALSE CP075
#> 347 17.2355841 3.34061105 13.8949731 FALSE CP075
#> 348 16.5574995 1.09165026 15.4658493 FALSE CP075
#> 349 14.6027201 1.30347258 13.2992475 FALSE CP075
#> 350 14.1881384 3.18419802 11.0039403 FALSE CP075
#> 351 34.2687844 4.76948376 29.4993007 FALSE CP091
#> 352 25.3870658 1.95101621 23.4360496 FALSE CP091
#> 353 15.1695699 5.17327429 9.9962956 FALSE CP091
#> 354 12.2029470 4.48299794 7.7199490 FALSE CP091
#> 355 10.8230647 1.38992112 9.4331435 FALSE CP091
#> 356 27.9064957 1.96605453 25.9404412 FALSE CP005
#> 357 11.7997441 2.46266648 9.3370776 FALSE CP005
#> 358 11.1274070 0.00000000 11.1274070 FALSE CP005
#> 359 7.2264474 1.07718231 6.1492651 FALSE CP005
#> 360 6.7710220 0.00000000 6.7710220 FALSE CP005
#> 361 0.0000000 0.00000000 0.0000000 FALSE CP028
#> 362 0.0000000 0.00000000 0.0000000 FALSE CP028
#> 363 0.0000000 0.00000000 0.0000000 FALSE CP028
#> 364 0.0000000 0.00000000 0.0000000 FALSE CP028
#> 365 0.0000000 0.00000000 0.0000000 FALSE CP028
#> 366 0.0000000 0.00000000 0.0000000 FALSE CP001
#> 367 0.0000000 0.00000000 0.0000000 FALSE CP001
#> 368 0.0000000 0.00000000 0.0000000 FALSE CP001
#> 369 0.0000000 0.00000000 0.0000000 FALSE CP001
#> 370 0.0000000 0.00000000 0.0000000 FALSE CP001
#> 371 71.6660857 0.00000000 71.6660857 FALSE CP035
#> 372 71.2707978 0.00000000 71.2707978 FALSE CP035
#> 373 61.6600481 0.00000000 61.6600481 FALSE CP035
#> 374 61.3293710 0.00000000 61.3293710 FALSE CP035
#> 375 59.5989016 0.00000000 59.5989016 FALSE CP035
#> 376 23.8831343 3.43148195 20.4516523 FALSE CP066
#> 377 19.7530253 4.93430153 14.8187238 FALSE CP066
#> 378 18.3659688 5.86741449 12.4985543 FALSE CP066
#> 379 17.6997517 5.21102050 12.4887312 FALSE CP066
#> 380 16.2797584 3.29026570 12.9894927 FALSE CP066
#> 381 17.1641683 6.83680953 10.3273587 FALSE CP050
#> 382 15.5161926 4.21484276 11.3013498 FALSE CP050
#> 383 15.4951588 2.61934357 12.8758152 FALSE CP050
#> 384 14.9130854 7.77888786 7.1341976 FALSE CP050
#> 385 14.5948193 7.54400541 7.0508139 FALSE CP050
#> 386 21.3810769 13.87652050 7.5045564 FALSE CP060
#> 387 20.4164963 14.97538582 5.4411105 FALSE CP060
#> 388 18.4976454 12.51114771 5.9864977 FALSE CP060
#> 389 17.5522766 13.59703474 3.9552419 FALSE CP060
#> 390 16.0579350 13.52789078 2.5300442 FALSE CP060
#> 391 0.0000000 0.00000000 0.0000000 FALSE CP030
#> 392 0.0000000 0.00000000 0.0000000 FALSE CP030
#> 393 0.0000000 0.00000000 0.0000000 FALSE CP030
#> 394 0.0000000 0.00000000 0.0000000 FALSE CP030
#> 395 0.0000000 0.00000000 0.0000000 FALSE CP030
#> 396 0.0000000 0.00000000 0.0000000 FALSE CP016
#> 397 0.0000000 0.00000000 0.0000000 FALSE CP016
#> 398 0.0000000 0.00000000 0.0000000 FALSE CP016
#> 399 0.0000000 0.00000000 0.0000000 FALSE CP016
#> 400 0.0000000 0.00000000 0.0000000 FALSE CP016
#> 401 98.3233392 3.11665499 95.2066842 FALSE CP096
#> 402 94.0375207 3.96859396 90.0689267 FALSE CP096
#> 403 90.3461377 3.34823504 86.9979026 FALSE CP096
#> 404 87.2762982 4.36115795 82.9151402 FALSE CP096
#> 405 79.1466544 4.18785209 74.9588023 FALSE CP096
#> 406 0.0000000 0.00000000 0.0000000 FALSE CP037
#> 407 0.0000000 0.00000000 0.0000000 FALSE CP037
#> 408 0.0000000 0.00000000 0.0000000 FALSE CP037
#> 409 0.0000000 0.00000000 0.0000000 FALSE CP037
#> 410 0.0000000 0.00000000 0.0000000 FALSE CP037
#> 411 0.0000000 0.00000000 0.0000000 FALSE CP103
#> 412 0.0000000 0.00000000 0.0000000 FALSE CP052
#> 413 0.0000000 0.00000000 0.0000000 FALSE CP052
#> 414 0.0000000 0.00000000 0.0000000 FALSE CP052
#> 415 0.0000000 0.00000000 0.0000000 FALSE CP052
#> 416 0.0000000 0.00000000 0.0000000 FALSE CP052
#> 417 13.2060619 0.00000000 13.2060619 FALSE CP011
#> 418 12.6534220 0.00000000 12.6534220 FALSE CP011
#> 419 12.2929777 0.00000000 12.2929777 FALSE CP011
#> 420 11.4470142 0.00000000 11.4470142 FALSE CP011
#> 421 11.3584457 0.00000000 11.3584457 FALSE CP011
#> 422 0.0000000 0.00000000 0.0000000 FALSE CP107
#> 423 0.0000000 0.00000000 0.0000000 FALSE CP107
#> 424 0.0000000 0.00000000 0.0000000 FALSE CP107
#> 425 0.0000000 0.00000000 0.0000000 FALSE CP107
#> 426 0.0000000 0.00000000 0.0000000 FALSE CP107
#> 427 0.0000000 0.00000000 0.0000000 FALSE CP061
#> 428 0.0000000 0.00000000 0.0000000 FALSE CP061
#> 429 0.0000000 0.00000000 0.0000000 FALSE CP061
#> 430 0.0000000 0.00000000 0.0000000 FALSE CP061
#> 431 0.0000000 0.00000000 0.0000000 FALSE CP061
#> 432 27.1136709 10.89610022 16.2175706 FALSE CP045
#> 433 26.9786003 8.37570119 18.6028991 FALSE CP045
#> 434 26.7979183 8.45910261 18.3388157 FALSE CP045
#> 435 26.4548657 10.10266846 16.3521973 FALSE CP045
#> 436 26.2287255 11.01960126 15.2091243 FALSE CP045
#> 437 19.2348443 11.68681089 7.5480334 FALSE CP065
#> 438 18.6096705 10.94527351 7.6643970 FALSE CP065
#> 439 18.1219163 0.93473309 17.1871832 FALSE CP065
#> 440 18.1123284 10.73339969 7.3789287 FALSE CP065
#> 441 17.2426335 10.13110799 7.1115255 FALSE CP065
#> 442 33.6658408 2.57450558 31.0913352 FALSE CP074
#> 443 22.5588379 2.78996439 19.7688735 FALSE CP074
#> 444 16.6198688 1.19405046 15.4258184 FALSE CP074
#> 445 14.2629173 2.32025601 11.9426613 FALSE CP074
#> 446 6.9167395 1.35384936 5.5628902 FALSE CP074
#> 447 0.0000000 0.00000000 0.0000000 FALSE CP102
#> 448 0.0000000 0.00000000 0.0000000 FALSE CP104
#> 449 31.0057501 4.83619708 26.1695530 FALSE CP051
#> 450 30.7091507 8.09897256 22.6101781 FALSE CP051
#> 451 29.0872394 0.00000000 29.0872394 FALSE CP051
#> 452 29.0811415 6.31136611 22.7697754 FALSE CP051
#> 453 28.9932565 6.91562533 22.0776312 FALSE CP051
#> 454 27.8086748 0.00000000 27.8086748 FALSE CP082
#> 455 21.6264075 0.00000000 21.6264075 FALSE CP082
#> 456 21.1844800 0.00000000 21.1844800 FALSE CP082
#> 457 19.5882600 0.00000000 19.5882600 FALSE CP082
#> 458 19.4412181 0.00000000 19.4412181 FALSE CP082
#> 459 0.0000000 0.00000000 0.0000000 FALSE CP057
#> 460 0.0000000 0.00000000 0.0000000 FALSE CP057
#> 461 0.0000000 0.00000000 0.0000000 FALSE CP057
#> 462 0.0000000 0.00000000 0.0000000 FALSE CP057
#> 463 0.0000000 0.00000000 0.0000000 FALSE CP057
#> 464 111.2135685 5.49077265 105.7227958 FALSE CP044
#> 465 104.0536219 4.66456780 99.3890541 FALSE CP044
#> 466 104.0517096 4.08567351 99.9660361 FALSE CP044
#> 467 95.5995226 5.18339778 90.4161248 FALSE CP044
#> 468 88.6259864 3.79583747 84.8301489 FALSE CP044
#> 469 29.0270954 4.62587998 24.4012155 FALSE CP036
#> 470 25.7653456 8.13067324 17.6346723 FALSE CP036
#> 471 24.5682707 7.88450250 16.6837682 FALSE CP036
#> 472 24.5592320 7.29402010 17.2652119 FALSE CP036
#> 473 24.5135548 0.00000000 24.5135548 FALSE CP036
#> 474 0.0000000 0.00000000 0.0000000 FALSE CP002
#> 475 0.0000000 0.00000000 0.0000000 FALSE CP002
#> 476 0.0000000 0.00000000 0.0000000 FALSE CP002
#> 477 0.0000000 0.00000000 0.0000000 FALSE CP002
#> 478 0.0000000 0.00000000 0.0000000 FALSE CP002
#> 479 0.0000000 0.00000000 0.0000000 FALSE CP114
#> 480 0.0000000 0.00000000 0.0000000 FALSE CP114
#> 481 27.2725817 4.59585526 22.6767264 FALSE CP006
#> 482 21.7749310 0.00000000 21.7749310 FALSE CP006
#> 483 16.5516989 3.69980302 12.8518958 FALSE CP006
#> 484 15.8849723 1.14576581 14.7392065 FALSE CP006
#> 485 15.8482788 4.55810263 11.2901762 FALSE CP006
#> sirius_fts
#> 1 898502502985356967
#> 2 898502502985356967
#> 3 898502502985356967
#> 4 898502502985356967
#> 5 898502502985356967
#> 6 898502502834361979
#> 7 898502502834361979
#> 8 898502502834361979
#> 9 898502502834361979
#> 10 898502502834361979
#> 11 898502502951802518
#> 12 898502502951802518
#> 13 898502502951802518
#> 14 898502502951802518
#> 15 898502502951802518
#> 16 898502503123769040
#> 17 898502503123769040
#> 18 898502503123769040
#> 19 898502503123769040
#> 20 898502503123769040
#> 21 898502502901470860
#> 22 898502502901470860
#> 23 898502502901470860
#> 24 898502502901470860
#> 25 898502502901470860
#> 26 898502503165712088
#> 27 898502503115380418
#> 28 898502503115380418
#> 29 898502503115380418
#> 30 898502503115380418
#> 31 898502503115380418
#> 32 898502502855333500
#> 33 898502502855333500
#> 34 898502502855333500
#> 35 898502502855333500
#> 36 898502502855333500
#> 37 898502503165712091
#> 38 898502503077631670
#> 39 898502503077631670
#> 40 898502503077631670
#> 41 898502503077631670
#> 42 898502503077631670
#> 43 898502503006328489
#> 44 898502503006328489
#> 45 898502503006328489
#> 46 898502503006328489
#> 47 898502503006328489
#> 48 898502502985356964
#> 49 898502502985356964
#> 50 898502502985356964
#> 51 898502502985356964
#> 52 898502502985356964
#> 53 898502502901470857
#> 54 898502502901470857
#> 55 898502502901470857
#> 56 898502502901470857
#> 57 898502502901470857
#> 58 898502502876305025
#> 59 898502502876305025
#> 60 898502502876305025
#> 61 898502502876305025
#> 62 898502502876305025
#> 63 898502503094408895
#> 64 898502503094408895
#> 65 898502503094408895
#> 66 898502503094408895
#> 67 898502503094408895
#> 68 898502503077631672
#> 69 898502503077631672
#> 70 898502503077631672
#> 71 898502503077631672
#> 72 898502503077631672
#> 73 898502503065048756
#> 74 898502503065048756
#> 75 898502503065048756
#> 76 898502503065048756
#> 77 898502503065048756
#> 78 898502503123769030
#> 79 898502503123769030
#> 80 898502503123769030
#> 81 898502503123769030
#> 82 898502503123769030
#> 83 898502502876305029
#> 84 898502502876305029
#> 85 898502502876305029
#> 86 898502502876305029
#> 87 898502502876305029
#> 88 898502503035688627
#> 89 898502503035688627
#> 90 898502503035688627
#> 91 898502503035688627
#> 92 898502503035688627
#> 93 898502502876305026
#> 94 898502502876305026
#> 95 898502502876305026
#> 96 898502502876305026
#> 97 898502502876305026
#> 98 898502502960191130
#> 99 898502502960191130
#> 100 898502502960191130
#> 101 898502502960191130
#> 102 898502502960191130
#> 103 898502502968579741
#> 104 898502502968579741
#> 105 898502502968579741
#> 106 898502502968579741
#> 107 898502502968579741
#> 108 898502503094408892
#> 109 898502503094408892
#> 110 898502503094408892
#> 111 898502503094408892
#> 112 898502503094408892
#> 113 898502502951802519
#> 114 898502502951802519
#> 115 898502502951802519
#> 116 898502502951802519
#> 117 898502502951802519
#> 118 898502503165712092
#> 119 898502503165712092
#> 120 898502503165712092
#> 121 898502503165712092
#> 122 898502503165712092
#> 123 898502503115380419
#> 124 898502503115380419
#> 125 898502503115380419
#> 126 898502503115380419
#> 127 898502503115380419
#> 128 898502502951802521
#> 129 898502502951802521
#> 130 898502502951802521
#> 131 898502502951802521
#> 132 898502502951802521
#> 133 898502503165712095
#> 134 898502503035688626
#> 135 898502503035688626
#> 136 898502503035688626
#> 137 898502503035688626
#> 138 898502503035688626
#> 139 898502503065048757
#> 140 898502503065048757
#> 141 898502503065048757
#> 142 898502503065048757
#> 143 898502503065048757
#> 144 898502503123769042
#> 145 898502503123769042
#> 146 898502503123769042
#> 147 898502503123769042
#> 148 898502503123769042
#> 149 898502502981162656
#> 150 898502502981162656
#> 151 898502502981162656
#> 152 898502502981162656
#> 153 898502502981162656
#> 154 898502502968579742
#> 155 898502502968579742
#> 156 898502502968579742
#> 157 898502502968579742
#> 158 898502502968579742
#> 159 898502503094408894
#> 160 898502503094408894
#> 161 898502503094408894
#> 162 898502503094408894
#> 163 898502503094408894
#> 164 898502503165712093
#> 165 898502503165712093
#> 166 898502503165712093
#> 167 898502503165712093
#> 168 898502503165712093
#> 169 898502503123769036
#> 170 898502503123769036
#> 171 898502503123769036
#> 172 898502503123769036
#> 173 898502503123769036
#> 174 898502502876305030
#> 175 898502502876305030
#> 176 898502502876305030
#> 177 898502502876305030
#> 178 898502502876305030
#> 179 898502502972774047
#> 180 898502502972774047
#> 181 898502502972774047
#> 182 898502502972774047
#> 183 898502502972774047
#> 184 898502503023105706
#> 185 898502503023105706
#> 186 898502503023105706
#> 187 898502503023105706
#> 188 898502503023105706
#> 189 898502502901470863
#> 190 898502502901470863
#> 191 898502502901470863
#> 192 898502502901470863
#> 193 898502502901470863
#> 194 898502503165712094
#> 195 898502503123769029
#> 196 898502503123769029
#> 197 898502503123769029
#> 198 898502503123769029
#> 199 898502503123769029
#> 200 898502502922442384
#> 201 898502502922442384
#> 202 898502502922442384
#> 203 898502502922442384
#> 204 898502502922442384
#> 205 898502503123769037
#> 206 898502503123769037
#> 207 898502503123769037
#> 208 898502503123769037
#> 209 898502503123769037
#> 210 898502502834361975
#> 211 898502502834361975
#> 212 898502502834361975
#> 213 898502502834361975
#> 214 898502502951802520
#> 215 898502502951802520
#> 216 898502502951802520
#> 217 898502502951802520
#> 218 898502502951802520
#> 219 898502503153129171
#> 220 898502503153129171
#> 221 898502503153129171
#> 222 898502503153129171
#> 223 898502503153129171
#> 224 898502502876305024
#> 225 898502502876305024
#> 226 898502502876305024
#> 227 898502502876305024
#> 228 898502502876305024
#> 229 898502502834361974
#> 230 898502502834361974
#> 231 898502502834361974
#> 232 898502502834361974
#> 233 898502502834361974
#> 234 898502503165712096
#> 235 898502502876305031
#> 236 898502502876305031
#> 237 898502502876305031
#> 238 898502502876305031
#> 239 898502502876305031
#> 240 898502502926636689
#> 241 898502502926636689
#> 242 898502502926636689
#> 243 898502502926636689
#> 244 898502502926636689
#> 245 898502503123769041
#> 246 898502503123769041
#> 247 898502503123769041
#> 248 898502503123769041
#> 249 898502503123769041
#> 250 898502503094408896
#> 251 898502503094408896
#> 252 898502503094408896
#> 253 898502503094408896
#> 254 898502503094408896
#> 255 898502502985356965
#> 256 898502502985356965
#> 257 898502502985356965
#> 258 898502502985356965
#> 259 898502502985356965
#> 260 898502502813390450
#> 261 898502502813390450
#> 262 898502502813390450
#> 263 898502502813390450
#> 264 898502502813390450
#> 265 898502502901470856
#> 266 898502502901470856
#> 267 898502502901470856
#> 268 898502502901470856
#> 269 898502502901470856
#> 270 898502502855333502
#> 271 898502502855333502
#> 272 898502502855333502
#> 273 898502502855333502
#> 274 898502502855333502
#> 275 898502503123769038
#> 276 898502503123769038
#> 277 898502503123769038
#> 278 898502503123769038
#> 279 898502503123769038
#> 280 898502502943413909
#> 281 898502502943413909
#> 282 898502502943413909
#> 283 898502502943413909
#> 284 898502502943413909
#> 285 898502503165712089
#> 286 898502503035688623
#> 287 898502503035688623
#> 288 898502503035688623
#> 289 898502503035688623
#> 290 898502503035688623
#> 291 898502502901470862
#> 292 898502502901470862
#> 293 898502502901470862
#> 294 898502502901470862
#> 295 898502502901470862
#> 296 898502503153129172
#> 297 898502503153129172
#> 298 898502503153129172
#> 299 898502503153129172
#> 300 898502503153129172
#> 301 898502503115380420
#> 302 898502503115380420
#> 303 898502503115380420
#> 304 898502503115380420
#> 305 898502503115380420
#> 306 898502502855333501
#> 307 898502502855333501
#> 308 898502502855333501
#> 309 898502502855333501
#> 310 898502502855333501
#> 311 898502502901470858
#> 312 898502502901470858
#> 313 898502502901470858
#> 314 898502502901470858
#> 315 898502502901470858
#> 316 898502503077631671
#> 317 898502503077631671
#> 318 898502503077631671
#> 319 898502503077631671
#> 320 898502503077631671
#> 321 898502503123769032
#> 322 898502503123769032
#> 323 898502503123769032
#> 324 898502503123769032
#> 325 898502503123769032
#> 326 898502502813390451
#> 327 898502502813390451
#> 328 898502502813390451
#> 329 898502502813390451
#> 330 898502502813390451
#> 331 898502503123769031
#> 332 898502503123769031
#> 333 898502503123769031
#> 334 898502503123769031
#> 335 898502503123769031
#> 336 898502503123769035
#> 337 898502503123769035
#> 338 898502503123769035
#> 339 898502503123769035
#> 340 898502503123769035
#> 341 898502502985356966
#> 342 898502502985356966
#> 343 898502502985356966
#> 344 898502502985356966
#> 345 898502502985356966
#> 346 898502503077631674
#> 347 898502503077631674
#> 348 898502503077631674
#> 349 898502503077631674
#> 350 898502503077631674
#> 351 898502503123769034
#> 352 898502503123769034
#> 353 898502503123769034
#> 354 898502503123769034
#> 355 898502503123769034
#> 356 898502502834361972
#> 357 898502502834361972
#> 358 898502502834361972
#> 359 898502502834361972
#> 360 898502502834361972
#> 361 898502502901470859
#> 362 898502502901470859
#> 363 898502502901470859
#> 364 898502502901470859
#> 365 898502502901470859
#> 366 898502502788224624
#> 367 898502502788224624
#> 368 898502502788224624
#> 369 898502502788224624
#> 370 898502502788224624
#> 371 898502502935025298
#> 372 898502502935025298
#> 373 898502502935025298
#> 374 898502502935025298
#> 375 898502502935025298
#> 376 898502503035688625
#> 377 898502503035688625
#> 378 898502503035688625
#> 379 898502503035688625
#> 380 898502503035688625
#> 381 898502502985356961
#> 382 898502502985356961
#> 383 898502502985356961
#> 384 898502502985356961
#> 385 898502502985356961
#> 386 898502503035688619
#> 387 898502503035688619
#> 388 898502503035688619
#> 389 898502503035688619
#> 390 898502503035688619
#> 391 898502502901470861
#> 392 898502502901470861
#> 393 898502502901470861
#> 394 898502502901470861
#> 395 898502502901470861
#> 396 898502502855333503
#> 397 898502502855333503
#> 398 898502502855333503
#> 399 898502502855333503
#> 400 898502502855333503
#> 401 898502503123769039
#> 402 898502503123769039
#> 403 898502503123769039
#> 404 898502503123769039
#> 405 898502503123769039
#> 406 898502502943413908
#> 407 898502502943413908
#> 408 898502502943413908
#> 409 898502502943413908
#> 410 898502502943413908
#> 411 898502503153129174
#> 412 898502502985356963
#> 413 898502502985356963
#> 414 898502502985356963
#> 415 898502502985356963
#> 416 898502502985356963
#> 417 898502502834361978
#> 418 898502502834361978
#> 419 898502502834361978
#> 420 898502502834361978
#> 421 898502502834361978
#> 422 898502503165712090
#> 423 898502503165712090
#> 424 898502503165712090
#> 425 898502503165712090
#> 426 898502503165712090
#> 427 898502503035688620
#> 428 898502503035688620
#> 429 898502503035688620
#> 430 898502503035688620
#> 431 898502503035688620
#> 432 898502502960191132
#> 433 898502502960191132
#> 434 898502502960191132
#> 435 898502502960191132
#> 436 898502502960191132
#> 437 898502503035688624
#> 438 898502503035688624
#> 439 898502503035688624
#> 440 898502503035688624
#> 441 898502503035688624
#> 442 898502503077631673
#> 443 898502503077631673
#> 444 898502503077631673
#> 445 898502503077631673
#> 446 898502503077631673
#> 447 898502503153129173
#> 448 898502503153129175
#> 449 898502502985356962
#> 450 898502502985356962
#> 451 898502502985356962
#> 452 898502502985356962
#> 453 898502502985356962
#> 454 898502503106991809
#> 455 898502503106991809
#> 456 898502503106991809
#> 457 898502503106991809
#> 458 898502503106991809
#> 459 898502503006328488
#> 460 898502503006328488
#> 461 898502503006328488
#> 462 898502503006328488
#> 463 898502503006328488
#> 464 898502502960191131
#> 465 898502502960191131
#> 466 898502502960191131
#> 467 898502502960191131
#> 468 898502502960191131
#> 469 898502502935025299
#> 470 898502502935025299
#> 471 898502502935025299
#> 472 898502502935025299
#> 473 898502502935025299
#> 474 898502502788224625
#> 475 898502502788224625
#> 476 898502502788224625
#> 477 898502502788224625
#> 478 898502502788224625
#> 479 898502503165712097
#> 480 898502503165712097
#> 481 898502502834361973
#> 482 898502502834361973
#> 483 898502502834361973
#> 484 898502502834361973
#> 485 898502502834361973The following example shows the top two structure annotations for the top five formulas of each feature. This can provide an insightful view into the structural predictions.
finalstructredb <- results(srs,
return.type = "data.frame",
result.type = "structureDb",
topFormula = 5,
topStructure = 2)
head(finalstructredb)
#> formulaId molecularFormula adduct rank.x siriusScoreNormalized
#> 1 898502586682693461 C11H17N3O7 [M + H]+ 1 0.65052381
#> 2 898502586682693461 C11H17N3O7 [M + H]+ 1 0.65052381
#> 3 898502586682693462 C12H18F3NO3 [M + Na]+ 2 0.21340575
#> 4 898502586682693462 C12H18F3NO3 [M + Na]+ 2 0.21340575
#> 5 898502586682693463 C11H23NO6 [M + K]+ 3 0.07610055
#> 6 898502586682693463 C11H23NO6 [M + K]+ 3 0.07610055
#> siriusScore isotopeScore treeScore lipidAnnotation xcms_fts inchiKey
#> 1 27.24533 3.121163 24.12417 FALSE CP056 COVOMQKTVSVWBZ
#> 2 27.24533 3.121163 24.12417 FALSE CP056 SBHSUMUTJOPRIK
#> 3 26.13075 3.496895 22.63385 FALSE CP056 VQXGCEOLDUEEMM
#> 4 26.13075 3.496895 22.63385 FALSE CP056 XALZKBXGDLKILO
#> 5 25.09961 2.175910 22.92370 FALSE CP056 DKUZHSDZSMQOGQ
#> 6 25.09961 2.175910 22.92370 FALSE CP056 CLQQTMZHGDWETQ
#> smiles
#> 1 C1C2C3C(C4C(C2(C(C(O3)(O4)O)(CO)O)NC(=N1)N)O)O
#> 2 C1=NC(=O)NC(=C1COC2C(C(C(C(O2)CO)O)O)O)N
#> 3 CC(C)(C)OC(=O)NC1(CCC(=O)CC1)C(F)(F)F
#> 4 CC(C)(C)OC(=O)N1CCC(CC1)(C=O)C(F)(F)F
#> 5 C(COCCOCCOCCOCCN)C(=O)O
#> 6 C1COCCOCCONCOCCOCCO1
#> structureName
#> 1 Desoxytetrodotoxin
#> 2 5-(beta-D-glucosylmethyl)cytosine
#> 3 tert-butyl N-[4-oxo-1-(trifluoromethyl)cyclohexyl]carbamate
#> 4 tert-Butyl 4-formyl-4-(trifluoromethyl)piperidine-1-carboxylate
#> 5 3-[2-[2-[2-(2-Aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate
#> 6 1,4,7,10,13,16-Hexaoxa-2-azacyclooctadecane
#> spectralLibraryMatches xlogP rank.y csiScore tanimotoSimilarity
#> 1 NA -4.8 17 -333.9735 0.1564246
#> 2 NA -3.7 22 -368.6676 0.2097902
#> 3 NA 2.1 23 -373.1071 0.2740741
#> 4 NA 2.0 32 -404.2807 0.2323944
#> 5 NA -4.1 1 -191.0876 0.2560976
#> 6 NA -1.0 2 -201.9053 0.1756757
#> mcesDistToTopHit sirius_fts rank
#> 1 NA 898502502985356967 NA
#> 2 NA 898502502985356967 NA
#> 3 NA 898502502985356967 NA
#> 4 NA 898502502985356967 NA
#> 5 0 898502502985356967 NA
#> 6 Inf 898502502985356967 NAFor a more visual exploration of the results, you can open the Sirius GUI with the commands below:
To retrieve compound class predictions, use the following code. Below is an example showing all compound annotations with confidence scores above 50% for the top two formulas of each feature.
finalcomp <- results(srs,
return.type = "data.frame",
result.type = "compoundClass",
topFormula = 2)
#> Warning in value[[3L]](cond): Formula: 898502585780918066 for feature:
#> 898502502951802518 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502585780918067 for feature:
#> 898502502951802518 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502596866463829 for feature:
#> 898502503123769040 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502596866463830 for feature:
#> 898502503123769040 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502592756045805 for feature:
#> 898502502901470860 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502592756045806 for feature:
#> 898502502901470860 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502580751947536 for feature:
#> 898502503165712088 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502586321983295 for feature:
#> 898502503115380418 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502586321983296 for feature:
#> 898502503115380418 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502580089247503 for feature:
#> 898502503165712091 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502595910162505 for feature:
#> 898502503077631670 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502595910162506 for feature:
#> 898502503077631670 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502592407918555 for feature:
#> 898502503006328489 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502592407918556 for feature:
#> 898502503006328489 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502588825982842 for feature:
#> 898502502876305025 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502590432401313 for feature:
#> 898502503123769030 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502590432401314 for feature:
#> 898502503123769030 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502593838176261 for feature:
#> 898502502876305029 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502586753996636 for feature:
#> 898502502876305026 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502586753996637 for feature:
#> 898502502876305026 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502595465566252 for feature:
#> 898502502968579741 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502595465566253 for feature:
#> 898502502968579741 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502602478442757 for feature:
#> 898502503165712092 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502602478442758 for feature:
#> 898502503165712092 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502592428890083 for feature:
#> 898502503115380419 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502592428890084 for feature:
#> 898502503115380419 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502591761995706 for feature:
#> 898502502951802521 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502591350953911 for feature:
#> 898502503165712095 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502593141921782 for feature:
#> 898502503065048757 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502596887435357 for feature:
#> 898502503094408894 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502597772433537 for feature:
#> 898502503165712093 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502597772433538 for feature:
#> 898502503165712093 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502593775261694 for feature:
#> 898502502876305030 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502599034919072 for feature:
#> 898502502972774047 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502599034919073 for feature:
#> 898502502972774047 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502600469371075 for feature:
#> 898502503023105706 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502600469371076 for feature:
#> 898502503023105706 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502600846858444 for feature:
#> 898502502901470863 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502600846858445 for feature:
#> 898502502901470863 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502593972394001 for feature:
#> 898502503165712094 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502595700447291 for feature:
#> 898502503123769029 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502594349881377 for feature:
#> 898502502834361975 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502594349881378 for feature:
#> 898502502834361975 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502598128949394 for feature:
#> 898502502876305024 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502598128949395 for feature:
#> 898502502876305024 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502601350174948 for feature:
#> 898502502834361974 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502601350174949 for feature:
#> 898502502834361974 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502591904602056 for feature:
#> 898502503165712096 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502606899239290 for feature:
#> 898502502926636689 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502600045746366 for feature:
#> 898502503123769041 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502603053062421 for feature:
#> 898502502855333502 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502603053062422 for feature:
#> 898502502855333502 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502603636070703 for feature:
#> 898502502943413909 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502603636070704 for feature:
#> 898502502943413909 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502596405090385 for feature:
#> 898502503165712089 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502602881095950 for feature:
#> 898502502901470862 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502602881095951 for feature:
#> 898502502901470862 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502596933572708 for feature:
#> 898502503153129172 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502595763361857 for feature:
#> 898502503115380420 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502595763361858 for feature:
#> 898502503115380420 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502599517264050 for feature:
#> 898502502855333501 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502604760144206 for feature:
#> 898502502901470858 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502604760144207 for feature:
#> 898502502901470858 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502594245023770 for feature:
#> 898502503077631671 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502617598908896 for feature:
#> 898502503123769035 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502617598908897 for feature:
#> 898502503123769035 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502605817108831 for feature:
#> 898502503123769034 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502591116072881 for feature:
#> 898502502834361972 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502597579495546 for feature:
#> 898502502901470859 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502597579495547 for feature:
#> 898502502901470859 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502603585739049 for feature:
#> 898502502788224624 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502603585739050 for feature:
#> 898502502788224624 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502606324619621 for feature:
#> 898502502985356961 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502606324619622 for feature:
#> 898502502985356961 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502604567206207 for feature:
#> 898502502901470861 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502604567206208 for feature:
#> 898502502901470861 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502603531213091 for feature:
#> 898502502855333503 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502603531213092 for feature:
#> 898502502855333503 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502601773799658 for feature:
#> 898502502943413908 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502601773799659 for feature:
#> 898502502943413908 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502596988098665 for feature:
#> 898502503153129174 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502600884607187 for feature:
#> 898502502985356963 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502600884607188 for feature:
#> 898502502985356963 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502615807941082 for feature:
#> 898502503165712090 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502615807941083 for feature:
#> 898502503165712090 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502610636364211 for feature:
#> 898502503035688620 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502610636364212 for feature:
#> 898502503035688620 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502599596955833 for feature:
#> 898502503077631673 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502604978248021 for feature:
#> 898502503153129173 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502607868123532 for feature:
#> 898502503153129175 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502609126414748 for feature:
#> 898502503106991809 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502613131975114 for feature:
#> 898502503006328488 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502613131975115 for feature:
#> 898502503006328488 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502607809403270 for feature:
#> 898502502788224625 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502607809403271 for feature:
#> 898502502788224625 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502605628365148 for feature:
#> 898502503165712097 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502605628365149 for feature:
#> 898502503165712097 does not have compound classes information.
#> Warning in value[[3L]](cond): Formula: 898502606693718380 for feature:
#> 898502502834361973 does not have compound classes information.
head(finalcomp)
#> formulaId molecularFormula adduct rank siriusScoreNormalized
#> 1 898502586682693461 C11H17N3O7 [M + H]+ 1 0.6505238
#> 2 898502586682693461 C11H17N3O7 [M + H]+ 1 0.6505238
#> 3 898502586682693461 C11H17N3O7 [M + H]+ 1 0.6505238
#> 4 898502586682693461 C11H17N3O7 [M + H]+ 1 0.6505238
#> 5 898502586682693461 C11H17N3O7 [M + H]+ 1 0.6505238
#> 6 898502586682693461 C11H17N3O7 [M + H]+ 1 0.6505238
#> siriusScore isotopeScore treeScore lipidAnnotation xcms_fts section
#> 1 27.24533 3.121163 24.12417 FALSE CP056 npcPathway
#> 2 27.24533 3.121163 24.12417 FALSE CP056 npcSuperclass
#> 3 27.24533 3.121163 24.12417 FALSE CP056 npcClass
#> 4 27.24533 3.121163 24.12417 FALSE CP056 classyFireLineage
#> 5 27.24533 3.121163 24.12417 FALSE CP056 classyFireLineage
#> 6 27.24533 3.121163 24.12417 FALSE CP056 classyFireLineage
#> type level levelIndex name
#> 1 NPC PATHWAY 0 Carbohydrates
#> 2 NPC SUPERCLASS 1 Small peptides
#> 3 NPC CLASS 2 Pyrimidine nucleosides
#> 4 ClassyFire Kingdom 1 Organic compounds
#> 5 ClassyFire Superclass 2 Benzenoids
#> 6 ClassyFire Class 3 Benzene and substituted derivatives
#> description
#> 1 Pathway: Carbohydrates
#> 2 Superclass: Small peptides
#> 3 Class: Pyrimidine nucleosides
#> 4 Compounds that contain at least carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon trioxide, Carbon suboxide, and dicarbon monoxide.
#> 5 Aromatic compounds containing one or more benzene rings.
#> 6 Aromatic compounds containing one monocyclic ring system consisting of benzene.
#> id probability index parentId parentName sirius_fts
#> 1 2 0.4267275 2 NA <NA> 898502502985356967
#> 2 63 0.1337672 63 NA <NA> 898502502985356967
#> 3 603 0.1169370 603 NA <NA> 898502502985356967
#> 4 0 0.9999492 0 9999999 Chemical entities 898502502985356967
#> 5 2448 0.5166489 2447 0 Organic compounds 898502502985356967
#> 6 2279 0.4635988 2278 2448 Benzenoids 898502502985356967The following code gives you a summary of the best matches:
summaryspectra <- summary(srs, result.type = "spectralDbMatch")
head(summaryspectra)
#> alignedFeatureId spectralMatchCount referenceSpectraCount
#> 1 898502502985356967 0 0
#> 2 898502502834361979 0 0
#> 3 898502502951802518 0 0
#> 4 898502503123769040 0 0
#> 5 898502502901470860 0 0
#> 6 898502503165712088 0 0
#> databaseCompoundCount
#> 1 0
#> 2 0
#> 3 0
#> 4 0
#> 5 0
#> 6 0For detailed results, use the following code:
Below we show how to get the fragmentation tree for the top2 formula of some feautres. This is quite inefficient at the moment so limit it to a little number of feature. I will improve it.
resulttree <- results(srs,
features = featuresId(srs)[1:5],
return.type = "list",
result.type = "fragTree",
topFormula = 4,
)
head(resulttree)
#> $`898502502985356967`
#> formulaId molecularFormula adduct rank siriusScoreNormalized
#> 1 898502586682693461 C11H17N3O7 [M + H]+ 1 0.65052381
#> 2 898502586682693461 C11H17N3O7 [M + H]+ 1 0.65052381
#> 3 898502586682693461 C11H17N3O7 [M + H]+ 1 0.65052381
#> 4 898502586682693461 C11H17N3O7 [M + H]+ 1 0.65052381
#> 5 898502586682693461 C11H17N3O7 [M + H]+ 1 0.65052381
#> 6 898502586682693461 C11H17N3O7 [M + H]+ 1 0.65052381
#> 7 898502586682693461 C11H17N3O7 [M + H]+ 1 0.65052381
#> 8 898502586682693461 C11H17N3O7 [M + H]+ 1 0.65052381
#> 9 898502586682693461 C11H17N3O7 [M + H]+ 1 0.65052381
#> 10 898502586682693461 C11H17N3O7 [M + H]+ 1 0.65052381
#> 11 898502586682693461 C11H17N3O7 [M + H]+ 1 0.65052381
#> 12 898502586682693461 C11H17N3O7 [M + H]+ 1 0.65052381
#> 13 898502586682693461 C11H17N3O7 [M + H]+ 1 0.65052381
#> 14 898502586682693461 C11H17N3O7 [M + H]+ 1 0.65052381
#> 15 898502586682693461 C11H17N3O7 [M + H]+ 1 0.65052381
#> 16 898502586682693462 C12H18F3NO3 [M + Na]+ 2 0.21340575
#> 17 898502586682693462 C12H18F3NO3 [M + Na]+ 2 0.21340575
#> 18 898502586682693462 C12H18F3NO3 [M + Na]+ 2 0.21340575
#> 19 898502586682693462 C12H18F3NO3 [M + Na]+ 2 0.21340575
#> 20 898502586682693462 C12H18F3NO3 [M + Na]+ 2 0.21340575
#> 21 898502586682693462 C12H18F3NO3 [M + Na]+ 2 0.21340575
#> 22 898502586682693462 C12H18F3NO3 [M + Na]+ 2 0.21340575
#> 23 898502586682693462 C12H18F3NO3 [M + Na]+ 2 0.21340575
#> 24 898502586682693462 C12H18F3NO3 [M + Na]+ 2 0.21340575
#> 25 898502586682693462 C12H18F3NO3 [M + Na]+ 2 0.21340575
#> 26 898502586682693462 C12H18F3NO3 [M + Na]+ 2 0.21340575
#> 27 898502586682693462 C12H18F3NO3 [M + Na]+ 2 0.21340575
#> 28 898502586682693462 C12H18F3NO3 [M + Na]+ 2 0.21340575
#> 29 898502586682693462 C12H18F3NO3 [M + Na]+ 2 0.21340575
#> 30 898502586682693462 C12H18F3NO3 [M + Na]+ 2 0.21340575
#> 31 898502586682693463 C11H23NO6 [M + K]+ 3 0.07610055
#> 32 898502586682693463 C11H23NO6 [M + K]+ 3 0.07610055
#> 33 898502586682693463 C11H23NO6 [M + K]+ 3 0.07610055
#> 34 898502586682693463 C11H23NO6 [M + K]+ 3 0.07610055
#> 35 898502586682693463 C11H23NO6 [M + K]+ 3 0.07610055
#> 36 898502586682693463 C11H23NO6 [M + K]+ 3 0.07610055
#> 37 898502586682693463 C11H23NO6 [M + K]+ 3 0.07610055
#> 38 898502586682693463 C11H23NO6 [M + K]+ 3 0.07610055
#> 39 898502586682693463 C11H23NO6 [M + K]+ 3 0.07610055
#> 40 898502586682693463 C11H23NO6 [M + K]+ 3 0.07610055
#> 41 898502586682693463 C11H23NO6 [M + K]+ 3 0.07610055
#> 42 898502586682693463 C11H23NO6 [M + K]+ 3 0.07610055
#> 43 898502586682693463 C11H23NO6 [M + K]+ 3 0.07610055
#> 44 898502586682693463 C11H23NO6 [M + K]+ 3 0.07610055
#> 45 898502586682693463 C11H23NO6 [M + K]+ 3 0.07610055
#> 46 898502586682693464 C14H19NO5 [M + Na]+ 4 0.03517653
#> 47 898502586682693464 C14H19NO5 [M + Na]+ 4 0.03517653
#> 48 898502586682693464 C14H19NO5 [M + Na]+ 4 0.03517653
#> 49 898502586682693464 C14H19NO5 [M + Na]+ 4 0.03517653
#> 50 898502586682693464 C14H19NO5 [M + Na]+ 4 0.03517653
#> 51 898502586682693464 C14H19NO5 [M + Na]+ 4 0.03517653
#> 52 898502586682693464 C14H19NO5 [M + Na]+ 4 0.03517653
#> 53 898502586682693464 C14H19NO5 [M + Na]+ 4 0.03517653
#> 54 898502586682693464 C14H19NO5 [M + Na]+ 4 0.03517653
#> 55 898502586682693464 C14H19NO5 [M + Na]+ 4 0.03517653
#> 56 898502586682693464 C14H19NO5 [M + Na]+ 4 0.03517653
#> 57 898502586682693464 C14H19NO5 [M + Na]+ 4 0.03517653
#> 58 898502586682693464 C14H19NO5 [M + Na]+ 4 0.03517653
#> 59 898502586682693464 C14H19NO5 [M + Na]+ 4 0.03517653
#> 60 898502586682693464 C14H19NO5 [M + Na]+ 4 0.03517653
#> siriusScore isotopeScore treeScore lipidAnnotation xcms_fts type
#> 1 27.24533 3.121163 24.12417 FALSE CP056 fragments
#> 2 27.24533 3.121163 24.12417 FALSE CP056 fragments
#> 3 27.24533 3.121163 24.12417 FALSE CP056 fragments
#> 4 27.24533 3.121163 24.12417 FALSE CP056 fragments
#> 5 27.24533 3.121163 24.12417 FALSE CP056 fragments
#> 6 27.24533 3.121163 24.12417 FALSE CP056 fragments
#> 7 27.24533 3.121163 24.12417 FALSE CP056 fragments
#> 8 27.24533 3.121163 24.12417 FALSE CP056 fragments
#> 9 27.24533 3.121163 24.12417 FALSE CP056 losses
#> 10 27.24533 3.121163 24.12417 FALSE CP056 losses
#> 11 27.24533 3.121163 24.12417 FALSE CP056 losses
#> 12 27.24533 3.121163 24.12417 FALSE CP056 losses
#> 13 27.24533 3.121163 24.12417 FALSE CP056 losses
#> 14 27.24533 3.121163 24.12417 FALSE CP056 losses
#> 15 27.24533 3.121163 24.12417 FALSE CP056 losses
#> 16 26.13075 3.496895 22.63385 FALSE CP056 fragments
#> 17 26.13075 3.496895 22.63385 FALSE CP056 fragments
#> 18 26.13075 3.496895 22.63385 FALSE CP056 fragments
#> 19 26.13075 3.496895 22.63385 FALSE CP056 fragments
#> 20 26.13075 3.496895 22.63385 FALSE CP056 fragments
#> 21 26.13075 3.496895 22.63385 FALSE CP056 fragments
#> 22 26.13075 3.496895 22.63385 FALSE CP056 fragments
#> 23 26.13075 3.496895 22.63385 FALSE CP056 fragments
#> 24 26.13075 3.496895 22.63385 FALSE CP056 losses
#> 25 26.13075 3.496895 22.63385 FALSE CP056 losses
#> 26 26.13075 3.496895 22.63385 FALSE CP056 losses
#> 27 26.13075 3.496895 22.63385 FALSE CP056 losses
#> 28 26.13075 3.496895 22.63385 FALSE CP056 losses
#> 29 26.13075 3.496895 22.63385 FALSE CP056 losses
#> 30 26.13075 3.496895 22.63385 FALSE CP056 losses
#> 31 25.09961 2.175910 22.92370 FALSE CP056 fragments
#> 32 25.09961 2.175910 22.92370 FALSE CP056 fragments
#> 33 25.09961 2.175910 22.92370 FALSE CP056 fragments
#> 34 25.09961 2.175910 22.92370 FALSE CP056 fragments
#> 35 25.09961 2.175910 22.92370 FALSE CP056 fragments
#> 36 25.09961 2.175910 22.92370 FALSE CP056 fragments
#> 37 25.09961 2.175910 22.92370 FALSE CP056 fragments
#> 38 25.09961 2.175910 22.92370 FALSE CP056 fragments
#> 39 25.09961 2.175910 22.92370 FALSE CP056 losses
#> 40 25.09961 2.175910 22.92370 FALSE CP056 losses
#> 41 25.09961 2.175910 22.92370 FALSE CP056 losses
#> 42 25.09961 2.175910 22.92370 FALSE CP056 losses
#> 43 25.09961 2.175910 22.92370 FALSE CP056 losses
#> 44 25.09961 2.175910 22.92370 FALSE CP056 losses
#> 45 25.09961 2.175910 22.92370 FALSE CP056 losses
#> 46 24.32793 1.236856 23.09108 FALSE CP056 fragments
#> 47 24.32793 1.236856 23.09108 FALSE CP056 fragments
#> 48 24.32793 1.236856 23.09108 FALSE CP056 fragments
#> 49 24.32793 1.236856 23.09108 FALSE CP056 fragments
#> 50 24.32793 1.236856 23.09108 FALSE CP056 fragments
#> 51 24.32793 1.236856 23.09108 FALSE CP056 fragments
#> 52 24.32793 1.236856 23.09108 FALSE CP056 fragments
#> 53 24.32793 1.236856 23.09108 FALSE CP056 fragments
#> 54 24.32793 1.236856 23.09108 FALSE CP056 losses
#> 55 24.32793 1.236856 23.09108 FALSE CP056 losses
#> 56 24.32793 1.236856 23.09108 FALSE CP056 losses
#> 57 24.32793 1.236856 23.09108 FALSE CP056 losses
#> 58 24.32793 1.236856 23.09108 FALSE CP056 losses
#> 59 24.32793 1.236856 23.09108 FALSE CP056 losses
#> 60 24.32793 1.236856 23.09108 FALSE CP056 losses
#> fragmentId molecularFormula_fragment adduct_fragment massDeviationDa
#> 1 0 C11H17N3O7 [M + H]+ -8.587091e-04
#> 2 1 C9H13N3O7 [M + H]+ 1.052991e-03
#> 3 2 C8H11N3O7 [M + H]+ -5.109526e-05
#> 4 3 C6H7N3O7 [M + H]+ 6.856782e-04
#> 5 4 C11H4O5 [M + H]+ 1.452981e-03
#> 6 5 C6H4N2O7 [M + H]+ -1.089758e-04
#> 7 6 C10HO5 [M + H]+ 1.783212e-04
#> 8 7 C10O3 [M + H]+ 1.220044e-03
#> 9 NA C2H4 <NA> NA
#> 10 NA C3H6 <NA> NA
#> 11 NA C2H4 <NA> NA
#> 12 NA H13N3O2 <NA> NA
#> 13 NA H3N <NA> NA
#> 14 NA CH3 <NA> NA
#> 15 NA CH4O2 <NA> NA
#> 16 0 C12H18F3NO3 [M + Na]+ -3.116914e-05
#> 17 1 C10H14F3NO3 [M + Na]+ 1.880531e-03
#> 18 2 C9H12F3NO3 [M + Na]+ 7.764447e-04
#> 19 3 C7H8F3NO3 [M + Na]+ 1.513218e-03
#> 20 4 C9H5FNO3 [M + Na]+ 3.572104e-05
#> 21 5 C7H5F3O3 [M + Na]+ 7.185642e-04
#> 22 6 C8H2FNO3 [M + Na]+ -1.238939e-03
#> 23 7 C8HFNO [M + Na]+ -1.972156e-04
#> 24 NA C2H4 <NA> NA
#> 25 NA C3H6 <NA> NA
#> 26 NA C2H4 <NA> NA
#> 27 NA F2H7 <NA> NA
#> 28 NA H3N <NA> NA
#> 29 NA CH3 <NA> NA
#> 30 NA CH4O2 <NA> NA
#> 31 0 C11H23NO6 [M + K]+ -2.627929e-03
#> 32 1 C9H19NO6 [M + K]+ -7.162289e-04
#> 33 2 C8H17NO6 [M + K]+ -1.820315e-03
#> 34 3 C6H13NO6 [M + K]+ -1.083542e-03
#> 35 4 C9H8NO3 [M + K]+ 1.026445e-03
#> 36 5 C6H10O6 [M + K]+ -1.878196e-03
#> 37 6 C8H5NO3 [M + K]+ -2.482148e-04
#> 38 7 C8H4NO [M + K]+ 7.935084e-04
#> 39 NA C2H4 <NA> NA
#> 40 NA C3H6 <NA> NA
#> 41 NA C2H4 <NA> NA
#> 42 NA H11O3 <NA> NA
#> 43 NA H3N <NA> NA
#> 44 NA CH3 <NA> NA
#> 45 NA CH4O2 <NA> NA
#> 46 0 C14H19NO5 [M + Na]+ -2.475781e-03
#> 47 1 C12H15NO5 [M + Na]+ -5.640809e-04
#> 48 2 C11H13NO5 [M + Na]+ -1.668167e-03
#> 49 3 C9H9NO5 [M + Na]+ -9.313938e-04
#> 50 4 C12H4NO2 [M + Na]+ 1.178593e-03
#> 51 5 C9H6O5 [M + Na]+ -1.726048e-03
#> 52 6 C11HNO2 [M + Na]+ -9.606682e-05
#> 53 7 C11N [M + Na]+ 9.456564e-04
#> 54 NA C2H4 <NA> NA
#> 55 NA C3H6 <NA> NA
#> 56 NA C2H4 <NA> NA
#> 57 NA H11O3 <NA> NA
#> 58 NA H3N <NA> NA
#> 59 NA CH3 <NA> NA
#> 60 NA CH4O2 <NA> NA
#> massDeviationPpm score intensity mz sourceFragmentIdx
#> 1 -2.8236509 4.8697018 0.11463933 304.1131 NA
#> 2 3.8140289 2.2943761 0.12540897 276.0837 NA
#> 3 -0.1949703 1.7337637 0.03522602 262.0669 NA
#> 4 2.9297936 2.9376745 0.26785285 234.0364 NA
#> 5 6.6953146 12.1133839 1.00000000 217.0146 NA
#> 6 -0.5021715 0.8296481 0.00480947 217.0090 NA
#> 7 0.8828225 4.4824424 0.55554459 201.9899 NA
#> 8 7.2194861 2.1733556 0.05494920 168.9932 NA
#> 9 NA 1.8517100 NA NA 0
#> 10 NA 1.6975520 NA NA 0
#> 11 NA 3.5500763 NA NA 2
#> 12 NA 5.8825087 NA NA 0
#> 13 NA 1.9087125 NA NA 3
#> 14 NA 5.8369022 NA NA 4
#> 15 NA 1.6481670 NA NA 4
#> 16 -0.1024919 3.8792463 0.11463933 304.1131 NA
#> 17 6.8114534 2.1198314 0.12540897 276.0837 NA
#> 18 2.9627727 1.6089803 0.03522602 262.0669 NA
#> 19 6.4657399 2.7396779 0.26785285 234.0364 NA
#> 20 0.1646020 11.8808731 1.00000000 217.0146 NA
#> 21 3.3112184 0.6999061 0.00480947 217.0090 NA
#> 22 -6.1336686 3.6992682 0.55554459 201.9899 NA
#> 23 -1.1670032 1.2432547 0.05494920 168.9932 NA
#> 24 NA 1.6771653 NA NA 0
#> 25 NA 1.5727685 NA NA 0
#> 26 NA 3.3520797 NA NA 2
#> 27 NA 8.0987234 NA NA 2
#> 28 NA 1.7789705 NA NA 3
#> 29 NA 5.0537280 NA NA 4
#> 30 NA 0.7180661 NA NA 4
#> 31 -8.6412898 3.2279144 0.11463933 304.1131 NA
#> 32 -2.5942456 2.3561303 0.12540897 276.0837 NA
#> 33 -6.9459939 1.3821714 0.03522602 262.0669 NA
#> 34 -4.6298009 2.8481461 0.26785285 234.0364 NA
#> 35 4.7298432 11.6613809 1.00000000 217.0146 NA
#> 36 -8.6549203 0.3751214 0.00480947 217.0090 NA
#> 37 -1.2288480 3.9562400 0.55554459 201.9899 NA
#> 38 4.6955035 2.0997475 0.05494920 168.9932 NA
#> 39 NA 1.9134642 NA NA 0
#> 40 NA 1.3459597 NA NA 0
#> 41 NA 3.4605478 NA NA 2
#> 42 NA 6.8122774 NA NA 1
#> 43 NA 1.4541858 NA NA 3
#> 44 NA 5.3106998 NA NA 4
#> 45 NA 1.5745589 NA NA 4
#> 46 -8.1409890 2.3587956 0.11463933 304.1131 NA
#> 47 -2.0431518 2.3823388 0.12540897 276.0837 NA
#> 48 -6.3654246 1.4188741 0.03522602 262.0669 NA
#> 49 -3.9796968 2.8835978 0.26785285 234.0364 NA
#> 50 5.4309389 11.6211732 1.00000000 217.0146 NA
#> 51 -7.9538066 0.4238876 0.00480947 217.0090 NA
#> 52 -0.4756022 3.9883647 0.55554459 201.9899 NA
#> 53 5.5958236 2.0581439 0.05494920 168.9932 NA
#> 54 NA 1.9396726 NA NA 0
#> 55 NA 1.3826624 NA NA 0
#> 56 NA 3.4959996 NA NA 2
#> 57 NA 6.7720696 NA NA 1
#> 58 NA 1.5029519 NA NA 3
#> 59 NA 5.3428245 NA NA 4
#> 60 NA 1.5329553 NA NA 4
#> targetFragmentIdx
#> 1 NA
#> 2 NA
#> 3 NA
#> 4 NA
#> 5 NA
#> 6 NA
#> 7 NA
#> 8 NA
#> 9 1
#> 10 2
#> 11 3
#> 12 4
#> 13 5
#> 14 6
#> 15 7
#> 16 NA
#> 17 NA
#> 18 NA
#> 19 NA
#> 20 NA
#> 21 NA
#> 22 NA
#> 23 NA
#> 24 1
#> 25 2
#> 26 3
#> 27 4
#> 28 5
#> 29 6
#> 30 7
#> 31 NA
#> 32 NA
#> 33 NA
#> 34 NA
#> 35 NA
#> 36 NA
#> 37 NA
#> 38 NA
#> 39 1
#> 40 2
#> 41 3
#> 42 4
#> 43 5
#> 44 6
#> 45 7
#> 46 NA
#> 47 NA
#> 48 NA
#> 49 NA
#> 50 NA
#> 51 NA
#> 52 NA
#> 53 NA
#> 54 1
#> 55 2
#> 56 3
#> 57 4
#> 58 5
#> 59 6
#> 60 7
#>
#> $`898502502834361979`
#> formulaId molecularFormula adduct rank siriusScoreNormalized
#> 1 898502591086712745 C9H18NO3PS2 [M + Na]+ 1 0.62183895
#> 2 898502591086712745 C9H18NO3PS2 [M + Na]+ 1 0.62183895
#> 3 898502591086712745 C9H18NO3PS2 [M + Na]+ 1 0.62183895
#> 4 898502591086712745 C9H18NO3PS2 [M + Na]+ 1 0.62183895
#> 5 898502591086712745 C9H18NO3PS2 [M + Na]+ 1 0.62183895
#> 6 898502591086712746 C9H15O9 [M + K]+ 2 0.27052093
#> 7 898502591086712746 C9H15O9 [M + K]+ 2 0.27052093
#> 8 898502591086712746 C9H15O9 [M + K]+ 2 0.27052093
#> 9 898502591086712746 C9H15O9 [M + K]+ 2 0.27052093
#> 10 898502591086712746 C9H15O9 [M + K]+ 2 0.27052093
#> 11 898502591086712747 C6H14N5O5P [M + K]+ 3 0.03152914
#> 12 898502591086712747 C6H14N5O5P [M + K]+ 3 0.03152914
#> 13 898502591086712747 C6H14N5O5P [M + K]+ 3 0.03152914
#> 14 898502591086712747 C6H14N5O5P [M + K]+ 3 0.03152914
#> 15 898502591086712747 C6H14N5O5P [M + K]+ 3 0.03152914
#> 16 898502591086712748 C8H14FN3O3S2 [M + Na]+ 4 0.01392220
#> 17 898502591086712748 C8H14FN3O3S2 [M + Na]+ 4 0.01392220
#> 18 898502591086712748 C8H14FN3O3S2 [M + Na]+ 4 0.01392220
#> 19 898502591086712748 C8H14FN3O3S2 [M + Na]+ 4 0.01392220
#> 20 898502591086712748 C8H14FN3O3S2 [M + Na]+ 4 0.01392220
#> siriusScore isotopeScore treeScore lipidAnnotation xcms_fts type
#> 1 20.64927 5.298210 15.35106 FALSE CP012 fragments
#> 2 20.64927 5.298210 15.35106 FALSE CP012 fragments
#> 3 20.64927 5.298210 15.35106 FALSE CP012 fragments
#> 4 20.64927 5.298210 15.35106 FALSE CP012 losses
#> 5 20.64927 5.298210 15.35106 FALSE CP012 losses
#> 6 19.81694 3.491782 16.32516 FALSE CP012 fragments
#> 7 19.81694 3.491782 16.32516 FALSE CP012 fragments
#> 8 19.81694 3.491782 16.32516 FALSE CP012 fragments
#> 9 19.81694 3.491782 16.32516 FALSE CP012 losses
#> 10 19.81694 3.491782 16.32516 FALSE CP012 losses
#> 11 17.66750 3.437534 14.22997 FALSE CP012 fragments
#> 12 17.66750 3.437534 14.22997 FALSE CP012 fragments
#> 13 17.66750 3.437534 14.22997 FALSE CP012 fragments
#> 14 17.66750 3.437534 14.22997 FALSE CP012 losses
#> 15 17.66750 3.437534 14.22997 FALSE CP012 losses
#> 16 16.85008 4.929461 11.92062 FALSE CP012 fragments
#> 17 16.85008 4.929461 11.92062 FALSE CP012 fragments
#> 18 16.85008 4.929461 11.92062 FALSE CP012 fragments
#> 19 16.85008 4.929461 11.92062 FALSE CP012 losses
#> 20 16.85008 4.929461 11.92062 FALSE CP012 losses
#> fragmentId molecularFormula_fragment adduct_fragment massDeviationDa
#> 1 0 C9H18NO3PS2 [M + Na]+ 0.0009809156
#> 2 1 C5H10NO3PS2 [M + Na]+ 0.0007912546
#> 3 2 C3H4NO2PS2 [M + Na]+ 0.0007249142
#> 4 NA C4H8 <NA> NA
#> 5 NA C2H6O <NA> NA
#> 6 0 C9H15O9 [M + K]+ 0.0020085216
#> 7 1 C5H7O9 [M + K]+ 0.0018188606
#> 8 2 C3HO8 [M + K]+ 0.0017525202
#> 9 NA C4H8 <NA> NA
#> 10 NA C2H6O <NA> NA
#> 11 0 C6H14N5O5P [M + K]+ 0.0003604036
#> 12 1 C2H6N5O5P [M + K]+ 0.0001707426
#> 13 2 N5O4P [M + K]+ 0.0001044022
#> 14 NA C4H8 <NA> NA
#> 15 NA C2H6O <NA> NA
#> 16 0 C8H14FN3O3S2 [M + Na]+ 0.0014914536
#> 17 1 C4H6FN3O3S2 [M + Na]+ 0.0013017926
#> 18 2 C2FN3O2S2 [M + Na]+ 0.0012354522
#> 19 NA C4H8 <NA> NA
#> 20 NA C2H6O <NA> NA
#> massDeviationPpm score intensity mz sourceFragmentIdx
#> 1 3.2052212 3.789747 0.1636339 306.0368 NA
#> 2 3.1653476 4.269591 0.2259387 249.9740 NA
#> 3 3.5546850 12.594659 1.0000000 203.9321 NA
#> 4 NA 4.187379 NA NA 0
#> 5 NA 12.672146 NA NA 1
#> 6 6.5630072 2.716460 0.1636339 306.0368 NA
#> 7 7.2761994 4.843679 0.2259387 249.9740 NA
#> 8 8.5936477 12.261526 1.0000000 203.9321 NA
#> 9 NA 4.761468 NA NA 0
#> 10 NA 12.339013 NA NA 1
#> 11 1.1776479 2.551341 0.1636339 306.0368 NA
#> 12 0.6830413 3.384371 0.2259387 249.9740 NA
#> 13 0.5119461 11.736516 1.0000000 203.9321 NA
#> 14 NA 3.302160 NA NA 0
#> 15 NA 11.814003 NA NA 1
#> 16 4.8734455 2.242203 0.1636339 306.0368 NA
#> 17 5.2077122 3.159056 0.2259387 249.9740 NA
#> 18 6.0581561 11.453541 1.0000000 203.9321 NA
#> 19 NA 3.076845 NA NA 0
#> 20 NA 11.531028 NA NA 1
#> targetFragmentIdx
#> 1 NA
#> 2 NA
#> 3 NA
#> 4 1
#> 5 2
#> 6 NA
#> 7 NA
#> 8 NA
#> 9 1
#> 10 2
#> 11 NA
#> 12 NA
#> 13 NA
#> 14 1
#> 15 2
#> 16 NA
#> 17 NA
#> 18 NA
#> 19 1
#> 20 2
#>
#> $`898502502951802518`
#> formulaId molecularFormula adduct rank siriusScoreNormalized
#> 1 898502585780918066 C14H30N2O4 [M + H]+ 1 0.1985831
#> 2 898502585780918067 C10H26N8O2 [M + H]+ 2 0.1985831
#> 3 898502585780918068 C12H28N5O3 [M + H]+ 3 0.1985831
#> 4 898502585780918069 C13H28N6 [M + Na]+ 4 0.1985831
#> siriusScore isotopeScore treeScore lipidAnnotation xcms_fts type
#> 1 0 0 0 FALSE CP039 fragments
#> 2 0 0 0 FALSE CP039 fragments
#> 3 0 0 0 FALSE CP039 fragments
#> 4 0 0 0 FALSE CP039 fragments
#> fragmentId molecularFormula_fragment adduct_fragment massDeviationDa
#> 1 0 C14H30N2O4 [M + H]+ 0
#> 2 0 C10H26N8O2 [M + H]+ 0
#> 3 0 C12H28N5O3 [M + H]+ 0
#> 4 0 C13H28N6 [M + Na]+ 0
#> massDeviationPpm score intensity mz
#> 1 0 2.0000000 0 291.2258
#> 2 0 0.4841959 0 291.2258
#> 3 0 -3.6051702 0 291.2258
#> 4 0 1.0000000 0 291.2258
#>
#> $`898502503123769040`
#> formulaId molecularFormula adduct rank siriusScoreNormalized
#> 1 898502596866463829 C16H18O10 [M + H]+ 1 0.02012259
#> 2 898502596866463830 C22H14N2O4 [M + H]+ 2 0.02012259
#> 3 898502596866463831 C17H14N4O6 [M + H]+ 3 0.02012259
#> 4 898502596866463832 C20H16N2O4 [M + Na]+ 4 0.02012259
#> siriusScore isotopeScore treeScore lipidAnnotation xcms_fts type
#> 1 0 0 0 FALSE CP097 fragments
#> 2 0 0 0 FALSE CP097 fragments
#> 3 0 0 0 FALSE CP097 fragments
#> 4 0 0 0 FALSE CP097 fragments
#> fragmentId molecularFormula_fragment adduct_fragment massDeviationDa
#> 1 0 C16H18O10 [M + H]+ 0
#> 2 0 C22H14N2O4 [M + H]+ 0
#> 3 0 C17H14N4O6 [M + H]+ 0
#> 4 0 C20H16N2O4 [M + Na]+ 0
#> massDeviationPpm score intensity mz
#> 1 0 4.5 0 371.1005
#> 2 0 2.0 0 371.1005
#> 3 0 2.0 0 371.1005
#> 4 0 2.0 0 371.1005
#>
#> $`898502502901470860`
#> formulaId molecularFormula adduct rank siriusScoreNormalized
#> 1 898502592756045805 C13H10N2O7 [M + H]+ 1 0.01910722
#> 2 898502592756045806 C14H6N6O3 [M + H]+ 2 0.01910722
#> 3 898502592756045807 C16H12O5 [M + Na]+ 3 0.01910722
#> 4 898502592756045808 C17H8N4O [M + Na]+ 4 0.01910722
#> siriusScore isotopeScore treeScore lipidAnnotation xcms_fts type
#> 1 0 0 0 FALSE CP029 fragments
#> 2 0 0 0 FALSE CP029 fragments
#> 3 0 0 0 FALSE CP029 fragments
#> 4 0 0 0 FALSE CP029 fragments
#> fragmentId molecularFormula_fragment adduct_fragment massDeviationDa
#> 1 0 C13H10N2O7 [M + H]+ 0
#> 2 0 C14H6N6O3 [M + H]+ 0
#> 3 0 C16H12O5 [M + Na]+ 0
#> 4 0 C17H8N4O [M + Na]+ 0
#> massDeviationPpm score intensity mz
#> 1 0 2.0000000 0 307.0565
#> 2 0 0.7935579 0 307.0565
#> 3 0 4.5000000 0 307.0565
#> 4 0 2.0000000 0 307.0565De novo structure annotation is computationally intensive and recommended only for specific features.
# Determine features that do not have/have poor structure prediction
fts_denovo <-summarytb$alignedFeatureId[which(
summarytb$confidenceApproxMatch < 0.3 |
summarytb$confidenceApproxMatch %in% c("NA", "-Infinity"))]# Compute with zodiac and denovo
job_id <- run(srs,
msNovelistParams = deNovoStructureParam(numberOfCandidateToPredict = 5),
alignedFeaturesIds = fts_denovo,
recompute = FALSE,
wait = TRUE
)
## Get info for the job
jobInfo(srs, job_id) |> cat()
#> Job ID: 4
#>
#> Command:
#> --FormulaSettings.fallback=S
#> --FormulaSearchSettings.applyFormulaConstraintsToBottomUp=false
#> --IsotopeSettings.filter=true
#> --UseHeuristic.useOnlyHeuristicAboveMz=0
#> --InjectSpectralLibraryMatchFormulas.minScoreToInject=0.7
#> --FormulaSearchDB=
#> --InjectSpectralLibraryMatchFormulas.minPeakMatchesToInject=6
#> --FormulaSettings.enforced=HCNOP
#> --InjectSpectralLibraryMatchFormulas.injectFormulas=true
#> --AdductSettings.detectable=[M+H3N+H]+,[M-H4O2+H]+,[M-H2O-H]-,[M-H3N-H]-,[M+Cl]-,[2M+K]+,[M+K]+,[2M+Cl]-,[M+C2H4O2-H]-,[M+H]+,[2M+H]+,[M-CH3-H]-,[M-H]-,[M+Na]+,[M-H2O+H]+
#> --RecomputeResults=false
#> --FormulaResultThreshold=true
#> --InjectSpectralLibraryMatchFormulas.alwaysPredict=false
#> --UseHeuristic.useHeuristicAboveMz=0
#> --IsotopeMs2Settings=IGNORE
#> --MS2MassDeviation.allowedMassDeviation=10.0ppm
#> --FormulaSearchSettings.applyFormulaConstraintsToDatabaseCandidates=false
#> --EnforceElGordoFormula=true
#> --NumberOfCandidatesPerIonization=1
#> --FormulaSettings.detectable=B,S,Cl,Se,Br
#> --AdductSettings.fallback=[M+H]+,[M-H]-,[M+Na]+,[M+K]+
#> --NumberOfCandidates=10
#> --FormulaSearchSettings.performBottomUpAboveMz=0.0
#> --NumberOfMsNovelistCandidates=5
#> formulas
#> fingerprints
#> classes
#> denovo-structures
#>
#> Progress:
#> State: DONE
#> Current Progress: 1
#> Max Progress: 1
#>
#> Affected Compound IDs:
#> 898502502742087221, 898502502742087177, 898502502742087218, 898502502742087238, 898502502742087233, 898502502742087242, 898502502742087207, 898502502742087232, 898502502742087264, 898502502742087214, 898502502742087212, 898502502742087244, 898502502742087258, 898502502742087188, 898502502742087198, 898502502742087259, 898502502742087189, 898502502742087246, 898502502742087219, 898502502742087168, 898502502742087260, 898502502742087179, 898502502742087237, 898502502742087254, 898502502742087253, 898502502742087170, 898502502742087231, 898502502742087225, 898502502742087210, 898502502742087230, 898502502742087201, 898502502742087171
#>
#> Affected Aligned Feature IDs:
#> 898502502985356967
#> 898502502834361979
#> 898502502985356964
#> 898502503077631672
#> 898502503035688627
#> 898502503094408892
#> 898502502951802521
#> 898502503035688626
#> 898502503123769042
#> 898502502981162656
#> 898502502968579742
#> 898502503094408894
#> 898502503123769036
#> 898502502876305030
#> 898502502922442384
#> 898502503123769037
#> 898502502876305031
#> 898502503094408896
#> 898502502985356965
#> 898502502813390450
#> 898502503123769038
#> 898502502855333501
#> 898502503077631671
#> 898502503123769032
#> 898502503123769031
#> 898502502834361972
#> 898502503035688625
#> 898502503035688619
#> 898502502960191132
#> 898502503035688624
#> 898502502935025299
#> 898502502834361973summraryDeNovo <- summary(srs, result.type = "deNovo")
head(summraryDeNovo)
#> alignedFeatureId compoundId externalFeatureId ionMass charge
#> 1 898502502985356967 898502502742087221 CP056 304.1135 1
#> 2 898502502834361979 898502502742087177 CP012 306.0346 1
#> 3 898502502951802518 898502502742087204 CP039 0.0000 1
#> 4 898502503123769040 898502502742087262 CP097 0.0000 1
#> 5 898502502901470860 898502502742087194 CP029 0.0000 1
#> 6 898502503165712088 898502502742087270 CP105 0.0000 1
#> detectedAdducts quality hasMs1 hasMsMs formulaId
#> 1 [M + ?]+ NOT_APPLICABLE TRUE TRUE 898502586682693463
#> 2 [M + ?]+ NOT_APPLICABLE TRUE TRUE 898502591086712745
#> 3 [M + ?]+ NOT_APPLICABLE TRUE FALSE 898502585780918066
#> 4 [M + ?]+ NOT_APPLICABLE TRUE FALSE 898502596866463829
#> 5 [M + ?]+ NOT_APPLICABLE TRUE FALSE 898502592756045805
#> 6 [M + ?]+ NOT_APPLICABLE TRUE FALSE 898502580751947536
#> molecularFormula adduct rank siriusScoreNormalized siriusScore
#> 1 C11H23NO6 [M + K]+ 3 0.07610055 25.09961
#> 2 C9H18NO3PS2 [M + Na]+ 1 0.62183895 20.64927
#> 3 C14H30N2O4 [M + H]+ 1 0.19858307 0.00000
#> 4 C16H18O10 [M + H]+ 1 0.02012259 0.00000
#> 5 C13H10N2O7 [M + H]+ 1 0.01910722 0.00000
#> 6 C3N [M + H]+ 1 1.00000000 0.00000
#> isotopeScore treeScore chainsUnknown inchiKey smiles
#> 1 2.17591 22.92370 FALSE XOYQBPWIOQPLHG CCOC(=O)OC(NC(OCC)OCC)OCC
#> 2 5.29821 15.35106 FALSE XJPAUCOGCVUOPH CCOP(=S)(OCC)SCC#CC(C)ON
#> 3 0.00000 0.00000 FALSE <NA> <NA>
#> 4 0.00000 0.00000 FALSE <NA> <NA>
#> 5 0.00000 0.00000 FALSE <NA> <NA>
#> 6 0.00000 0.00000 FALSE <NA> <NA>
#> xlogP rank.1 csiScore tanimotoSimilarity type level levelIndex
#> 1 0 1 -151.708 0.4000000 NPC PATHWAY 0
#> 2 0 1 -65.873 0.5818182 NPC PATHWAY 0
#> 3 NA 1 NA NA <NA> <NA> NA
#> 4 NA 1 NA NA <NA> <NA> NA
#> 5 NA 1 NA NA <NA> <NA> NA
#> 6 NA 1 NA NA <NA> <NA> NA
#> name description id probability
#> 1 Amino acids and Peptides Pathway: Amino acids and Peptides 1 0.6728989
#> 2 Terpenoids Pathway: Terpenoids 6 0.2183259
#> 3 <NA> <NA> NA NA
#> 4 <NA> <NA> NA NA
#> 5 <NA> <NA> NA NA
#> 6 <NA> <NA> NA NA
#> index type.1 level.1 levelIndex.1 name.1
#> 1 1 NPC SUPERCLASS 1 Small peptides
#> 2 6 NPC SUPERCLASS 1 Monoterpenoids
#> 3 NA <NA> <NA> NA <NA>
#> 4 NA <NA> <NA> NA <NA>
#> 5 NA <NA> <NA> NA <NA>
#> 6 NA <NA> <NA> NA <NA>
#> description.1 id.1 probability.1 index.1 type.2 level.2
#> 1 Superclass: Small peptides 63 0.2361370 63 NPC CLASS
#> 2 Superclass: Monoterpenoids 41 0.1616106 41 NPC CLASS
#> 3 <NA> NA NA NA <NA> <NA>
#> 4 <NA> NA NA NA <NA> <NA>
#> 5 <NA> NA NA NA <NA> <NA>
#> 6 <NA> NA NA NA <NA> <NA>
#> levelIndex.2 name.2 description.2 id.2
#> 1 2 Aminoacids Class: Aminoacids 109
#> 2 2 Menthane monoterpenoids Class: Menthane monoterpenoids 466
#> 3 NA <NA> <NA> NA
#> 4 NA <NA> <NA> NA
#> 5 NA <NA> <NA> NA
#> 6 NA <NA> <NA> NA
#> probability.2 index.2 formulaId.1 molecularFormula.1 adduct.1 rank.2
#> 1 0.08208340 109 898502586682693463 C11H23NO6 [M + K]+ 3
#> 2 0.04396077 466 898502591086712745 C9H18NO3PS2 [M + Na]+ 1
#> 3 NA NA 898502585780918066 C14H30N2O4 [M + H]+ NA
#> 4 NA NA 898502596866463829 C16H18O10 [M + H]+ NA
#> 5 NA NA 898502592756045805 C13H10N2O7 [M + H]+ NA
#> 6 NA NA 898502580751947536 C3N [M + H]+ NA
#> siriusScoreNormalized.1 siriusScore.1 isotopeScore.1 treeScore.1
#> 1 0.07610055 25.09961 2.17591 22.92370
#> 2 0.62183895 20.64927 5.29821 15.35106
#> 3 0.19858307 0.00000 0.00000 0.00000
#> 4 0.02012259 0.00000 0.00000 0.00000
#> 5 0.01910722 0.00000 0.00000 0.00000
#> 6 1.00000000 0.00000 0.00000 0.00000
#> chainsUnknown.1 inchiKey.1 smiles.1 xlogP.1 rank.3
#> 1 FALSE XOYQBPWIOQPLHG CCOC(=O)OC(NC(OCC)OCC)OCC 0 1
#> 2 FALSE XJPAUCOGCVUOPH CCOP(=S)(OCC)SCC#CC(C)ON 0 1
#> 3 FALSE <NA> <NA> NA NA
#> 4 FALSE <NA> <NA> NA NA
#> 5 FALSE <NA> <NA> NA NA
#> 6 FALSE <NA> <NA> NA NA
#> csiScore.1 tanimotoSimilarity.1 type.3 level.3 levelIndex.3
#> 1 -151.708 0.4000000 NPC PATHWAY 0
#> 2 -65.873 0.5818182 NPC PATHWAY 0
#> 3 NA NA <NA> <NA> NA
#> 4 NA NA <NA> <NA> NA
#> 5 NA NA <NA> <NA> NA
#> 6 NA NA <NA> <NA> NA
#> name.3 description.3 id.3 probability.3
#> 1 Amino acids and Peptides Pathway: Amino acids and Peptides 1 0.6728989
#> 2 Terpenoids Pathway: Terpenoids 6 0.2183259
#> 3 <NA> <NA> NA NA
#> 4 <NA> <NA> NA NA
#> 5 <NA> <NA> NA NA
#> 6 <NA> <NA> NA NA
#> index.3 type.4 level.4 levelIndex.4 name.4
#> 1 1 NPC SUPERCLASS 1 Small peptides
#> 2 6 NPC SUPERCLASS 1 Monoterpenoids
#> 3 NA <NA> <NA> NA <NA>
#> 4 NA <NA> <NA> NA <NA>
#> 5 NA <NA> <NA> NA <NA>
#> 6 NA <NA> <NA> NA <NA>
#> description.4 id.4 probability.4 index.4 type.5 level.5
#> 1 Superclass: Small peptides 63 0.2361370 63 NPC CLASS
#> 2 Superclass: Monoterpenoids 41 0.1616106 41 NPC CLASS
#> 3 <NA> NA NA NA <NA> <NA>
#> 4 <NA> NA NA NA <NA> <NA>
#> 5 <NA> NA NA NA <NA> <NA>
#> 6 <NA> NA NA NA <NA> <NA>
#> levelIndex.5 name.5 description.5 id.5
#> 1 2 Aminoacids Class: Aminoacids 109
#> 2 2 Menthane monoterpenoids Class: Menthane monoterpenoids 466
#> 3 NA <NA> <NA> NA
#> 4 NA <NA> <NA> NA
#> 5 NA <NA> <NA> NA
#> 6 NA <NA> <NA> NA
#> probability.5 index.5 computing
#> 1 0.08208340 109 FALSE
#> 2 0.04396077 466 FALSE
#> 3 NA NA FALSE
#> 4 NA NA FALSE
#> 5 NA NA FALSE
#> 6 NA NA FALSEBelow is the full results.
full_de_novo <- results(srs,
return.type = "data.frame",
result.type = "deNovo",
topFormula = 5)
head(full_de_novo)
#> formulaId molecularFormula adduct rank.x siriusScoreNormalized
#> 1 898502586682693461 C11H17N3O7 [M + H]+ 1 0.6505238
#> 2 898502586682693461 C11H17N3O7 [M + H]+ 1 0.6505238
#> 3 898502586682693461 C11H17N3O7 [M + H]+ 1 0.6505238
#> 4 898502586682693461 C11H17N3O7 [M + H]+ 1 0.6505238
#> 5 898502586682693461 C11H17N3O7 [M + H]+ 1 0.6505238
#> 6 898502586682693462 C12H18F3NO3 [M + Na]+ 2 0.2134057
#> siriusScore isotopeScore treeScore lipidAnnotation xcms_fts inchiKey
#> 1 27.24533 3.121163 24.12417 FALSE CP056 VFPYVWVEOSBGKZ
#> 2 27.24533 3.121163 24.12417 FALSE CP056 CTAIJIVWKGBCTF
#> 3 27.24533 3.121163 24.12417 FALSE CP056 XBMOLECUKSTKGA
#> 4 27.24533 3.121163 24.12417 FALSE CP056 BXYLYNGWISRGBR
#> 5 27.24533 3.121163 24.12417 FALSE CP056 YFIVLMWDXZDFQR
#> 6 26.13075 3.496895 22.63385 FALSE CP056 <NA>
#> smiles spectralLibraryMatches xlogP
#> 1 CCCCOOC(CC)c1cc([N+](=O)[O-])n(O)c1[N+](=O)[O-] NA 0
#> 2 CCCn1nc(C(=O)OOC(C)OOCC)cc1[N+](=O)[O-] NA 0
#> 3 CCCOC(=O)OCCCn1nc(COO)cc1[N+](=O)[O-] NA 0
#> 4 CCCOOC(C(=O)OO)c1cc([N+](=O)[O-])n(CCC)n1 NA 0
#> 5 CCCCn1nc(C(=O)OOCCCOO)cc1[N+](=O)[O-] NA 0
#> 6 <NA> NA NA
#> rank.y csiScore tanimotoSimilarity structureName sirius_fts rank
#> 1 116 -253.9870 0.4146341 <NA> 898502502985356967 NA
#> 2 127 -264.9855 0.4137931 <NA> 898502502985356967 NA
#> 3 128 -265.4599 0.4186047 <NA> 898502502985356967 NA
#> 4 135 -275.0787 0.4269663 <NA> 898502502985356967 NA
#> 5 138 -276.8155 0.4111111 <NA> 898502502985356967 NA
#> 6 NA NA NA <NA> 898502502985356967 NAWhen you already know (or suspect) the molecular formula and adduct for a feature, you can restrict Sirius formula identification to that candidate. This is useful for targeted analyses where you want to compute the fragmentation tree for a known compound rather than performing an open search.
Use the candidateFormulas parameter of
formulaIdParam() together with enforceAdducts
to lock in both the formula and adduct:
# Select a feature with MS2 data (e.g. Carbaryl, [M+H]+ at m/z ~220.10)
fi <- featuresInfo(srs)
target_ft <- fi[fi[, "hasMsMs"] == TRUE, "alignedFeatureId"][[1]]
# Run formula identification restricted to a single known formula
job_id <- run(srs,
alignedFeaturesIds = target_ft,
enforceAdducts = "[M+H]+",
formulaIdParams = formulaIdParam(
candidateFormulas = "C12H13NO3"
),
recompute = TRUE,
wait = TRUE)You can also supply multiple candidate formulas if you want to compare a small set of possibilities:
job_id <- run(srs,
alignedFeaturesIds = target_ft,
enforceAdducts = "[M+H]+",
formulaIdParams = formulaIdParam(
candidateFormulas = c("C12H13NO3", "C10H12N2O")
),
recompute = TRUE,
wait = TRUE)After the job completes, retrieve the formula results and fragmentation tree as usual:
# Formula results - should only contain the specified candidate(s)
results(srs,
features = target_ft,
result.type = "formulaId",
return.type = "data.frame")
#> # A tibble: 0 × 0
# Fragmentation tree for the known formula
results(srs,
features = target_ft,
result.type = "fragTree",
topFormula = 1,
return.type = "list")
#> $`898502502985356967`
#> data frame with 0 columns and 0 rowsThe R code was run on:
Information on the R session:
sessionInfo()
#> R version 4.6.0 (2026-04-24 ucrt)
#> Platform: x86_64-w64-mingw32/x64
#> Running under: Windows 11 x64 (build 26300)
#>
#> Matrix products: default
#> LAPACK version 3.12.1
#>
#> locale:
#> [1] LC_COLLATE=English_United Kingdom.utf8
#> [2] LC_CTYPE=English_United Kingdom.utf8
#> [3] LC_MONETARY=English_United Kingdom.utf8
#> [4] LC_NUMERIC=C
#> [5] LC_TIME=English_United Kingdom.utf8
#>
#> time zone: Europe/Paris
#> tzcode source: internal
#>
#> attached base packages:
#> [1] stats4 stats graphics grDevices utils datasets methods
#> [8] base
#>
#> other attached packages:
#> [1] MsDataHub_1.12.0 dplyr_1.2.1 RuSirius_1.0.6
#> [4] MetaboAnnotation_1.16.0 RSirius_6.5.4 xcms_4.11.2
#> [7] MsExperiment_1.14.0 ProtGenerics_1.44.0 Spectra_1.22.2
#> [10] BiocParallel_1.46.0 S4Vectors_0.50.1 BiocGenerics_0.58.1
#> [13] generics_0.1.4
#>
#> loaded via a namespace (and not attached):
#> [1] RColorBrewer_1.1-3 jsonlite_2.0.0
#> [3] MultiAssayExperiment_1.38.0 magrittr_2.0.5
#> [5] farver_2.1.2 MALDIquant_1.22.3
#> [7] fs_2.1.0 vctrs_0.7.3
#> [9] memoise_2.0.1 RCurl_1.98-1.19
#> [11] base64enc_0.1-6 htmltools_0.5.9
#> [13] S4Arrays_1.12.0 progress_1.2.3
#> [15] curl_7.1.0 AnnotationHub_4.2.1
#> [17] SparseArray_1.12.2 mzID_1.50.0
#> [19] htmlwidgets_1.6.4 plyr_1.8.9
#> [21] httr2_1.2.3 impute_1.86.0
#> [23] cachem_1.1.0 igraph_2.3.3
#> [25] lifecycle_1.0.5 iterators_1.0.14
#> [27] pkgconfig_2.0.3 Matrix_1.7-5
#> [29] R6_2.6.1 fastmap_1.2.0
#> [31] MatrixGenerics_1.24.0 clue_0.3-68
#> [33] digest_0.6.39 pcaMethods_2.4.0
#> [35] rsvg_2.7.0 AnnotationDbi_1.74.0
#> [37] ExperimentHub_3.2.0 GenomicRanges_1.64.0
#> [39] RSQLite_3.53.3 filelock_1.0.3
#> [41] httr_1.4.8 abind_1.4-8
#> [43] compiler_4.6.0 withr_3.0.3
#> [45] bit64_4.8.2 doParallel_1.0.17
#> [47] S7_0.2.2 PTMods_1.0.0
#> [49] DBI_1.3.0 Chromatograms_1.3.3
#> [51] MASS_7.3-65 ChemmineR_3.64.0
#> [53] rappdirs_0.3.4 DelayedArray_0.38.2
#> [55] rjson_0.2.23 mzR_2.46.0
#> [57] tools_4.6.0 PSMatch_1.16.0
#> [59] otel_0.2.0 CompoundDb_1.16.0
#> [61] glue_1.8.1 QFeatures_1.22.0
#> [63] grid_4.6.0 cluster_2.1.8.2
#> [65] reshape2_1.4.5 snow_0.4-4
#> [67] gtable_0.3.6 preprocessCore_1.74.0
#> [69] tidyr_1.3.2 data.table_1.18.4
#> [71] hms_1.1.4 MetaboCoreUtils_1.20.1
#> [73] xml2_1.6.0 XVector_0.52.0
#> [75] BiocVersion_3.23.1 foreach_1.5.2
#> [77] pillar_1.11.1 stringr_1.6.0
#> [79] limma_3.68.4 BiocFileCache_3.2.0
#> [81] lattice_0.22-9 bit_4.6.0
#> [83] tidyselect_1.2.1 Biostrings_2.80.1
#> [85] knitr_1.51 gridExtra_2.3.1
#> [87] IRanges_2.46.0 Seqinfo_1.2.0
#> [89] SummarizedExperiment_1.42.0 xfun_0.59
#> [91] Biobase_2.72.0 statmod_1.5.2
#> [93] MSnbase_2.38.0 matrixStats_1.5.0
#> [95] DT_0.34.0 stringi_1.8.7
#> [97] yaml_2.3.12 lazyeval_0.2.3
#> [99] evaluate_1.0.5 codetools_0.2-20
#> [101] MsCoreUtils_1.24.0 tibble_3.3.1
#> [103] BiocManager_1.30.27 cli_3.6.6
#> [105] affyio_1.82.0 Rcpp_1.1.1-1.1
#> [107] MassSpecWavelet_1.78.0 dbplyr_2.6.0
#> [109] png_0.1-9 XML_3.99-0.23
#> [111] parallel_4.6.0 ggplot2_4.0.3
#> [113] blob_1.3.0 prettyunits_1.2.0
#> [115] AnnotationFilter_1.36.0 bitops_1.0-9
#> [117] MsFeatures_1.20.0 scales_1.4.0
#> [119] affy_1.90.0 ncdf4_1.24
#> [121] purrr_1.2.2 crayon_1.5.3
#> [123] rlang_1.2.0 KEGGREST_1.52.2
#> [125] vsn_3.80.0