Back to Multiple platform build/check report for BioC 3.14
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This page was generated on 2022-04-13 12:05:52 -0400 (Wed, 13 Apr 2022).

HostnameOSArch (*)R versionInstalled pkgs
nebbiolo2Linux (Ubuntu 20.04.4 LTS)x86_644.1.3 (2022-03-10) -- "One Push-Up" 4324
tokay2Windows Server 2012 R2 Standardx644.1.3 (2022-03-10) -- "One Push-Up" 4077
machv2macOS 10.14.6 Mojavex86_644.1.3 (2022-03-10) -- "One Push-Up" 4137
Click on any hostname to see more info about the system (e.g. compilers)      (*) as reported by 'uname -p', except on Windows and Mac OS X

CHECK results for RMassBank on nebbiolo2


To the developers/maintainers of the RMassBank package:
- Please allow up to 24 hours (and sometimes 48 hours) for your latest push to git@git.bioconductor.org:packages/RMassBank.git to
reflect on this report. See How and When does the builder pull? When will my changes propagate? for more information.
- Make sure to use the following settings in order to reproduce any error or warning you see on this page.

raw results

Package 1621/2083HostnameOS / ArchINSTALLBUILDCHECKBUILD BIN
RMassBank 3.4.0  (landing page)
RMassBank at Eawag
Snapshot Date: 2022-04-12 01:55:07 -0400 (Tue, 12 Apr 2022)
git_url: https://git.bioconductor.org/packages/RMassBank
git_branch: RELEASE_3_14
git_last_commit: 78bf126
git_last_commit_date: 2021-10-26 12:04:06 -0400 (Tue, 26 Oct 2021)
nebbiolo2Linux (Ubuntu 20.04.4 LTS) / x86_64  OK    OK    WARNINGS  UNNEEDED, same version is already published
tokay2Windows Server 2012 R2 Standard / x64  OK    OK    WARNINGS    OK  UNNEEDED, same version is already published
machv2macOS 10.14.6 Mojave / x86_64  OK    OK    WARNINGS    OK  UNNEEDED, same version is already published

Summary

Package: RMassBank
Version: 3.4.0
Command: /home/biocbuild/bbs-3.14-bioc/R/bin/R CMD check --install=check:RMassBank.install-out.txt --library=/home/biocbuild/bbs-3.14-bioc/R/library --no-vignettes --timings RMassBank_3.4.0.tar.gz
StartedAt: 2022-04-12 09:04:48 -0400 (Tue, 12 Apr 2022)
EndedAt: 2022-04-12 09:07:06 -0400 (Tue, 12 Apr 2022)
EllapsedTime: 137.3 seconds
RetCode: 0
Status:   WARNINGS  
CheckDir: RMassBank.Rcheck
Warnings: 8

Command output

##############################################################################
##############################################################################
###
### Running command:
###
###   /home/biocbuild/bbs-3.14-bioc/R/bin/R CMD check --install=check:RMassBank.install-out.txt --library=/home/biocbuild/bbs-3.14-bioc/R/library --no-vignettes --timings RMassBank_3.4.0.tar.gz
###
##############################################################################
##############################################################################


* using log directory ‘/home/biocbuild/bbs-3.14-bioc/meat/RMassBank.Rcheck’
* using R version 4.1.3 (2022-03-10)
* using platform: x86_64-pc-linux-gnu (64-bit)
* using session charset: UTF-8
* using option ‘--no-vignettes’
* checking for file ‘RMassBank/DESCRIPTION’ ... OK
* checking extension type ... Package
* this is package ‘RMassBank’ version ‘3.4.0’
* package encoding: UTF-8
* checking package namespace information ... OK
* checking package dependencies ... OK
* checking if this is a source package ... OK
* checking if there is a namespace ... OK
* checking for hidden files and directories ... NOTE
Found the following hidden files and directories:
  .BBSoptions
  .travis.yml
These were most likely included in error. See section ‘Package
structure’ in the ‘Writing R Extensions’ manual.
* checking for portable file names ... OK
* checking for sufficient/correct file permissions ... OK
* checking whether package ‘RMassBank’ can be installed ... OK
* checking installed package size ... OK
* checking package directory ... OK
* checking ‘build’ directory ... OK
* checking DESCRIPTION meta-information ... OK
* checking top-level files ... OK
* checking for left-over files ... OK
* checking index information ... OK
* checking package subdirectories ... OK
* checking R files for non-ASCII characters ... OK
* checking R files for syntax errors ... OK
* checking whether the package can be loaded ... OK
* checking whether the package can be loaded with stated dependencies ... OK
* checking whether the package can be unloaded cleanly ... OK
* checking whether the namespace can be loaded with stated dependencies ... OK
* checking whether the namespace can be unloaded cleanly ... OK
* checking dependencies in R code ... NOTE
Unexported object imported by a ':::' call: ‘MSnbase:::writeMgfContent’
  See the note in ?`:::` about the use of this operator.
There are ::: calls to the package's namespace in its code. A package
  almost never needs to use ::: for its own objects:
  ‘.precursorTypes’
* checking S3 generic/method consistency ... OK
* checking replacement functions ... WARNING
  ‘property<-’
  ‘\S4method{property<-}{RmbSpectrum2,character,ANY,logical,character}’
  ‘\S4method{property<-}{RmbSpectrum2,character,ANY,logical,missing}’
  ‘\S4method{property<-}{RmbSpectrum2,character,ANY,missing,character}’
  ‘\S4method{property<-}{RmbSpectrum2,character,ANY,missing,missing}’
The argument of a replacement function which corresponds to the right
hand side must be named ‘value’.
* checking foreign function calls ... OK
* checking R code for possible problems ... NOTE
.buildRecord.RmbSpectrum2: no visible global function definition for
  ‘packageVersion’
.findPattern: no visible global function definition for
  ‘capture.output’
.get.mol2formula: no visible global function definition for
  ‘capture.output’
.pubChemOnline: no visible global function definition for ‘URLencode’
.selfDefinedAccessionBuilder: no visible binding for global variable
  ‘accessionBuilder’
.selfDefinedAccessionBuilder: no visible global function definition for
  ‘accessionBuilder’
addPeaks: no visible global function definition for ‘read.csv’
analyzeMsMs.formula.optimized: no visible binding for global variable
  ‘occurrenceMatrix’
checkIsotopes: no visible global function definition for ‘data’
checkIsotopes: no visible binding for global variable ‘msmsPeaks’
checkIsotopes : <anonymous> : <anonymous>: no visible global function
  definition for ‘points’
createSpecsFromPeaklists: no visible global function definition for
  ‘read.csv’
deprofile.spline : <anonymous>: no visible global function definition
  for ‘smooth.spline’
deprofile.spline : <anonymous>: no visible global function definition
  for ‘predict’
findEIC: no visible global function definition for ‘predict’
findMsMsHRperxcms.direct : getRT : <anonymous>: no visible global
  function definition for ‘median’
findMsMsHRperxcms.direct: no visible global function definition for
  ‘capture.output’
gatherDataMinimal.spectrum: no visible binding for global variable
  ‘cpd’
getCSID: no visible global function definition for ‘URLencode’
getCactus: no visible global function definition for ‘URLencode’
getCompTox: no visible global function definition for ‘URLencode’
getCtsKey: no visible global function definition for ‘URLencode’
getCtsRecord: no visible global function definition for ‘URLencode’
getMolecule: no visible global function definition for ‘capture.output’
getMonoisotopicMass: no visible global function definition for ‘data’
getPcCHEBI: no visible global function definition for ‘URLencode’
getPcIUPAC: no visible global function definition for ‘URLencode’
getPcId: no visible global function definition for ‘URLencode’
getPcInchiKey: no visible global function definition for ‘URLencode’
getPcSDF: no visible global function definition for ‘URLencode’
getPcSynonym: no visible global function definition for ‘URLencode’
loadInfolist: no visible global function definition for ‘read.csv’
loadInfolist: no visible global function definition for ‘read.csv2’
loadList: no visible global function definition for ‘read.csv’
loadList: no visible global function definition for ‘read.csv2’
makeMollist: no visible global function definition for ‘write.table’
makeRecalibration: no visible global function definition for ‘par’
mbWorkflow: no visible global function definition for ‘write.csv’
mbWorkflow : <anonymous>: no visible binding for global variable
  ‘filterOK’
mbWorkflow : <anonymous>: no visible binding for global variable ‘best’
msmsRead: no visible global function definition for ‘read.csv’
msmsRead.RAW : getRT : <anonymous>: no visible global function
  definition for ‘median’
msmsRead.RAW: no visible global function definition for
  ‘capture.output’
msmsRead.ticms2: no visible global function definition for ‘read.csv’
msmsRead.ticms2: no visible global function definition for
  ‘c.msmsWSspecs’
newStep2WorkFlow: no visible global function definition for ‘read.csv’
parseMassBank: no visible binding for global variable ‘type.convert’
parseMassBank: no visible global function definition for
  ‘flush.console’
parseMbRecord: no visible binding for global variable ‘type.convert’
parseMbRecord: no visible global function definition for
  ‘flush.console’
plotMbWorkspaces: no visible global function definition for ‘points’
plotRecalibration: no visible global function definition for ‘par’
plotRecalibration.direct: no visible global function definition for
  ‘predict’
plotRecalibration.direct: no visible global function definition for
  ‘lines’
plotRecalibration.direct: no visible global function definition for
  ‘heat.colors’
processProblematicPeaks: no visible global function definition for
  ‘write.csv’
progressBarHook: no visible global function definition for
  ‘txtProgressBar’
progressBarHook: no visible global function definition for
  ‘setTxtProgressBar’
reanalyzeFailpeak: no visible binding for global variable ‘mass.calc’
recalibrate.identity: no visible global function definition for ‘lm’
recalibrate.linear: no visible global function definition for ‘lm’
recalibrate.loess: no visible global function definition for ‘loess’
recalibrate.mean: no visible global function definition for ‘lm’
recalibrateSingleSpec: no visible global function definition for
  ‘predict’
retrieveDataWithRetry: no visible global function definition for
  ‘URLencode’
toRMB : <anonymous>: no visible global function definition for ‘median’
show,mbWorkspace: no visible global function definition for ‘str’
updateObject,RmbSpectraSet: no visible global function definition for
  ‘updateObjectFromSlots’
Undefined global functions or variables:
  URLencode accessionBuilder best c.msmsWSspecs capture.output cpd data
  filterOK flush.console heat.colors lines lm loess mass.calc median
  msmsPeaks occurrenceMatrix packageVersion par points predict read.csv
  read.csv2 setTxtProgressBar smooth.spline str txtProgressBar
  type.convert updateObjectFromSlots write.csv write.table
Consider adding
  importFrom("grDevices", "heat.colors")
  importFrom("graphics", "lines", "par", "points")
  importFrom("stats", "lm", "loess", "median", "predict",
             "smooth.spline")
  importFrom("utils", "URLencode", "capture.output", "data",
             "flush.console", "packageVersion", "read.csv", "read.csv2",
             "setTxtProgressBar", "str", "txtProgressBar",
             "type.convert", "write.csv", "write.table")
to your NAMESPACE file.
* checking Rd files ... NOTE
prepare_Rd: dot-updateObject.RmbSpectrum2.formulaSource.Rd:12-14: Dropping empty section \value
* checking Rd metadata ... WARNING
Rd files with duplicated alias 'parseMassBank':
  ‘parseMassBank.Rd’ ‘parseMbRecord.Rd’
* checking Rd cross-references ... WARNING
Missing link or links in documentation object 'dot-parseTitleString.Rd':
  ‘compileRecord’

Missing link or links in documentation object 'exportMassbank.Rd':
  ‘compileRecord’

Missing link or links in documentation object 'getAnalyticalInfo.Rd':
  ‘compileRecord’

Missing link or links in documentation object 'toMassbank.Rd':
  ‘compileRecord’

See section 'Cross-references' in the 'Writing R Extensions' manual.
* checking for missing documentation entries ... WARNING
Undocumented code objects:
  ‘buildRecord’ ‘findMsMsHRperMsp.direct’ ‘mergePeaks’ ‘mergeSpectra’
  ‘mergeSpectra.RmbSpectrum2List’ ‘property’ ‘property<-’
Undocumented S4 classes:
  ‘RmbSpectrum2’ ‘RmbSpectraSetList’ ‘RmbSpectraSet’ ‘RmbSpectrum2List’
Undocumented S4 methods:
  generic '+' and siglist 'RmbSpectraSet,ANY'
  generic '+' and siglist 'RmbSpectrum2List,ANY'
  generic '+' and siglist 'Spectrum,numeric'
  generic '-' and siglist 'RmbSpectraSet,ANY'
  generic '-' and siglist 'RmbSpectrum2List,ANY'
  generic '-' and siglist 'Spectrum,numeric'
  generic 'buildRecord' and siglist 'RmbSpectraSet'
  generic 'buildRecord' and siglist 'RmbSpectrum2'
  generic 'cleanElnoise' and siglist 'RmbSpectraSet,numeric,numeric'
  generic 'cleanElnoise' and siglist 'RmbSpectrum2,numeric,numeric'
  generic 'cleanElnoise' and siglist 'data.frame,numeric,numeric'
  generic 'fillback' and siglist 'RmbSpectraSet'
  generic 'fillback' and siglist 'RmbSpectrum2'
  generic 'fillback' and siglist 'msmsWorkspace'
  generic 'mergePeaks' and siglist 'RmbSpectrum2'
  generic 'mergePeaks' and siglist 'Spectrum'
  generic 'mergePeaks' and siglist 'data.frame'
  generic 'mergePeaks' and siglist 'matrix'
  generic 'mergeSpectra' and siglist 'RmbSpectrum2List'
  generic 'normalize' and siglist 'RmbSpectrum2'
  generic 'normalize' and siglist 'RmbSpectrum2List'
  generic 'property' and siglist 'RmbSpectrum2,character'
  generic 'property<-' and siglist
    'RmbSpectrum2,character,ANY,logical,character'
  generic 'property<-' and siglist
    'RmbSpectrum2,character,ANY,logical,missing'
  generic 'property<-' and siglist
    'RmbSpectrum2,character,ANY,missing,character'
  generic 'property<-' and siglist
    'RmbSpectrum2,character,ANY,missing,missing'
  generic 'selectPeaks' and siglist 'RmbSpectraSet'
  generic 'selectPeaks' and siglist 'Spectrum'
  generic 'toMassbank' and siglist 'RmbSpectraSet'
  generic 'toMassbank' and siglist 'RmbSpectrum2'
All user-level objects in a package (including S4 classes and methods)
should have documentation entries.
See chapter ‘Writing R documentation files’ in the ‘Writing R
Extensions’ manual.
* checking for code/documentation mismatches ... WARNING
Functions or methods with usage in documentation object '.buildRecord.RmbSpectraSet' but not in code:
  ‘compileRecord’

Functions or methods with usage in documentation object 'getAnalyticalInfo' but not in code:
  ‘gatherCompound’ ‘gatherSpectrum’

Codoc mismatches from documentation object 'exportMassbank':
exportMassbank
  Code: function(compiled, molfile = NULL)
  Docs: function(compiled, files, molfile)
  Argument names in docs not in code:
    files
  Mismatches in argument names:
    Position: 2 Code: molfile Docs: files
  Mismatches in argument default values:
    Name: 'molfile' Code: NULL Docs: 

Codoc mismatches from documentation object 'filterPeaksMultiplicity':
filterPeaksMultiplicity
  Code: function(w, recalcBest = TRUE)
  Docs: function(peaks, formulacol, recalcBest = TRUE)
  Argument names in code not in docs:
    w
  Argument names in docs not in code:
    peaks formulacol
  Mismatches in argument names:
    Position: 1 Code: w Docs: peaks
    Position: 2 Code: recalcBest Docs: formulacol

Codoc mismatches from documentation object 'findMz':
findMz
  Code: function(cpdID, mode = "pH", ppm = 10, deltaMz = 0, retrieval =
                 "standard", unknownMass =
                 getOption("RMassBank")$unknownMass)
  Docs: function(cpdID, mode = "pH", ppm = 10, deltaMz = 0, retrieval =
                 "standard")
  Argument names in code not in docs:
    unknownMass

Codoc mismatches from documentation object 'problematicPeaks':
problematicPeaks
  Code: function(sp)
  Docs: function(peaks_unmatched, peaks_matched, mode = "pH")
  Argument names in code not in docs:
    sp
  Argument names in docs not in code:
    peaks_unmatched peaks_matched mode
  Mismatches in argument names:
    Position: 1 Code: sp Docs: peaks_unmatched

Codoc mismatches from documentation object 'reanalyzeFailpeaks':
reanalyzeFailpeaks
  Code: function(w, custom_additions, mode, filterSettings =
                 getOption("RMassBank")$filterSettings, progressbar =
                 "progressBarHook")
  Docs: function(aggregated, custom_additions, mode, filterSettings =
                 getOption("RMassBank")$filterSettings, progressbar =
                 "progressBarHook")
  Argument names in code not in docs:
    w
  Argument names in docs not in code:
    aggregated
  Mismatches in argument names:
    Position: 1 Code: w Docs: aggregated
reanalyzeFailpeak
  Code: function(mass, custom_additions, cpdID, mode, filterSettings =
                 getOption("RMassBank")$filterSettings)
  Docs: function(custom_additions, mass, cpdID, counter, pb = NULL,
                 mode, filterSettings =
                 getOption("RMassBank")$filterSettings)
  Argument names in docs not in code:
    counter pb
  Mismatches in argument names (first 3):
    Position: 1 Code: mass Docs: custom_additions
    Position: 2 Code: custom_additions Docs: mass
    Position: 4 Code: mode Docs: counter

Codoc mismatches from documentation object 'toMassbank':
toMassbank
  Code: function(o, ...)
  Docs: function(mbdata)
  Argument names in code not in docs:
    o ...
  Argument names in docs not in code:
    mbdata
  Mismatches in argument names:
    Position: 1 Code: o Docs: mbdata

* checking Rd \usage sections ... WARNING
Undocumented arguments in documentation object 'annotator.default'
  ‘formulaTag’
Documented arguments not in \usage in documentation object 'annotator.default':
  ‘type’

Objects in \usage without \alias in documentation object '.buildRecord.RmbSpectraSet':
  ‘compileRecord’

Undocumented arguments in documentation object 'fillback'
  ‘o’ ‘...’

Undocumented arguments in documentation object 'findEIC'
  ‘polarity’ ‘msLevel’ ‘precursor’

Undocumented arguments in documentation object 'findMsMsHR'
  ‘enforcePolarity’ ‘polarity’

Undocumented arguments in documentation object 'mergePeaks.df'
  ‘peaks’ ‘dppm’ ‘dabs’ ‘int’

Undocumented arguments in documentation object 'msmsWorkflow'
  ‘filetable’

Documented arguments not in \usage in documentation object 'processProblematicPeaks':
  ‘mode’

Undocumented arguments in documentation object 'rmb_log_debug'
  ‘...’

Undocumented arguments in documentation object 'rmb_log_error'
  ‘...’

Undocumented arguments in documentation object 'rmb_log_fatal'
  ‘...’

Undocumented arguments in documentation object 'rmb_log_info'
  ‘...’

Undocumented arguments in documentation object 'rmb_log_success'
  ‘...’

Undocumented arguments in documentation object 'rmb_log_trace'
  ‘...’

Undocumented arguments in documentation object 'rmb_log_warn'
  ‘...’

Undocumented arguments in documentation object 'selectPeaks'
  ‘filter’ ‘enclos’ ‘peaks’ ‘noise’ ‘width’
Documented arguments not in \usage in documentation object 'selectPeaks':
  ‘good’ ‘bad’ ‘cleaned’ ‘best’

Functions with \usage entries need to have the appropriate \alias
entries, and all their arguments documented.
The \usage entries must correspond to syntactically valid R code.
See chapter ‘Writing R documentation files’ in the ‘Writing R
Extensions’ manual.
* checking Rd contents ... WARNING
Argument items with no description in Rd object '.updateObject.RmbSpectrum2.formulaSource':
  ‘w’

* checking for unstated dependencies in examples ... OK
* checking line endings in Makefiles ... OK
* checking for GNU extensions in Makefiles ... OK
* checking include directives in Makefiles ... OK
* checking files in ‘vignettes’ ... OK
* checking examples ... WARNING
Found the following significant warnings:

  Warning: 'do.typing' is deprecated.
  Warning: 'do.typing' is deprecated.
  Warning: 'do.typing' is deprecated.
Deprecated functions may be defunct as soon as of the next release of
R.
See ?Deprecated.
* checking for unstated dependencies in ‘tests’ ... OK
* checking tests ...
  Running ‘doRUnit.R’
 OK
* checking for unstated dependencies in vignettes ... OK
* checking package vignettes in ‘inst/doc’ ... OK
* checking running R code from vignettes ... SKIPPED
* checking re-building of vignette outputs ... SKIPPED
* checking PDF version of manual ... OK
* DONE

Status: 8 WARNINGs, 4 NOTEs
See
  ‘/home/biocbuild/bbs-3.14-bioc/meat/RMassBank.Rcheck/00check.log’
for details.



Installation output

RMassBank.Rcheck/00install.out

##############################################################################
##############################################################################
###
### Running command:
###
###   /home/biocbuild/bbs-3.14-bioc/R/bin/R CMD INSTALL RMassBank
###
##############################################################################
##############################################################################


* installing to library ‘/home/biocbuild/bbs-3.14-bioc/R/library’
* installing *source* package ‘RMassBank’ ...
** using staged installation
** R
** inst
** byte-compile and prepare package for lazy loading
** help
*** installing help indices
** building package indices
** installing vignettes
** testing if installed package can be loaded from temporary location
** testing if installed package can be loaded from final location
** testing if installed package keeps a record of temporary installation path
* DONE (RMassBank)

Tests output

RMassBank.Rcheck/tests/doRUnit.Rout


R version 4.1.3 (2022-03-10) -- "One Push-Up"
Copyright (C) 2022 The R Foundation for Statistical Computing
Platform: x86_64-pc-linux-gnu (64-bit)

R is free software and comes with ABSOLUTELY NO WARRANTY.
You are welcome to redistribute it under certain conditions.
Type 'license()' or 'licence()' for distribution details.

R is a collaborative project with many contributors.
Type 'contributors()' for more information and
'citation()' on how to cite R or R packages in publications.

Type 'demo()' for some demos, 'help()' for on-line help, or
'help.start()' for an HTML browser interface to help.
Type 'q()' to quit R.

> #### doRUnit.R --- Run RUnit tests
> ####------------------------------------------------------------------------
> 
> ### Structure borrowed from rcppgls:
> ### https://github.com/eddelbuettel/rcppgsl/blob/master/tests/doRUnit.R
> 
> if(require("RUnit", quietly = TRUE)) {
+ 	if(require("RMassBankData", quietly = TRUE) && !(compareVersion(installed.packages()["RMassBankData","Version"],"1.99.0") == -1)) {
+ 		pkg <- "RMassBank"
+ 		print("Starting tests")
+ 		require(pkg, character.only=TRUE)
+ 
+ 		path <- system.file("unitTests", package = pkg)
+ 
+ 		stopifnot(file.exists(path), file.info(path.expand(path))$isdir)
+ 
+ 		source(file.path(path, "runTests.R"), echo = TRUE)
+ 	} else {
+ 		## Taking this message out until the new RMassBankData is on bioc, just to avoid confusion.
+         # message("Package RMassBankData with version > 1.99 not available, cannot run unit tests")
+ 	}
+ } else {
+ 	message("Package RUnit not available, cannot run unit tests")
+ }
NULL
> 
> proc.time()
   user  system elapsed 
  1.169   0.114   1.271 

Example timings

RMassBank.Rcheck/RMassBank-Ex.timings

nameusersystemelapsed
CTS.externalIdSubset000
CTS.externalIdTypes000
RmbDefaultSettings0.0050.0000.005
add.formula0.0040.0000.004
addMB000
addPeaks000
addPeaksManually000
aggregateSpectra000
analyzeMsMs000
annotator.default000
archiveResults0.0080.0000.008
cleanElnoise000
combineMultiplicities000
createMolfile0.0010.0000.000
dbe0.0000.0000.001
deprofile000
dot-buildRecord.RmbSpectraSet000
dot-parseTitleString000
exportMassbank000
filterLowaccResults000
filterMultiplicity000
filterPeakSatellites0.0000.0000.001
filterPeaksMultiplicity000
findMass0.8610.0360.290
findMsMsHR000
findMsMsHRperxcms0.0000.0000.001
findMz000
findMz.formula0.2000.0120.095
findProgress000
flatten0.0010.0000.000
formulastring.to.list0.0090.0000.001
gatherData000
gatherDataBabel000
gatherDataUnknown000
gatherPubChem000
getAnalyticalInfo000
getCSID000
getCactus0.0660.0081.307
getCompTox0.0000.0000.001
getCtsKey0.0360.0001.342
getCtsRecord0.0230.0030.433
getMolecule0.0570.0040.024
getPcId0.0330.0000.403
is.valid.formula0.0010.0010.001
loadInfolists0.0010.0000.000
loadList000
makeMollist0.0000.0000.001
makeRecalibration000
mbWorkflow000
order.formula0.0020.0000.002
parseMassBank0.0010.0000.000
parseMbRecord000
plotMbWorkspaces0.0000.0000.001
ppm000
problematicPeaks000
reanalyzeFailpeaks0.0000.0000.001
recalibrate000
recalibrate.addMS1data0.0010.0000.000
smiles2mass000
to.limits.rcdk0.0010.0000.002
toMassbank000
toRMB000
updateSettings000
validate000