Package: MS2Quant 1.1.0

Helen Sepman

MS2Quant: Ionization efficiency prediction and quantification of unidentified chemicals

MS2Quant harvests pre-trained xgbTree algorithm-based ionization efficiency prediction model. Using strucutral information (SMILES) or predicted fingerprints calculated with SIRIUS+CSI_FingerID software, ionization efficiency can be predicted. If calibrants have been measured together with suspects subject to quantification, predicted ionization efficiencies can be converted into measurement-specific response factors and concentration of unknown chemcals can be estimated.

Authors:Helen Sepman [aut, cre]

MS2Quant_1.1.0.tar.gz
MS2Quant_1.1.0.zip(r-4.7-any)MS2Quant_1.1.0.zip(r-4.6-any)MS2Quant_1.1.0.zip(r-4.5-any)
MS2Quant_1.1.0.tgz(r-4.6-any)MS2Quant_1.1.0.tgz(r-4.5-any)
MS2Quant_1.1.0.tar.gz(r-4.7-any)MS2Quant_1.1.0.tar.gz(r-4.6-any)
MS2Quant_1.1.0.tgz(r-4.6-emscripten)
manual.pdf |manual.html✨
DESCRIPTION
card.svg |card.png
MS2Quant/json (API)

# Install 'MS2Quant' in R:
install.packages('MS2Quant', repos = c('https://rickhelmus.r-universe.dev', 'https://cloud.r-project.org'))

Bug tracker:https://github.com/kruvelab/ms2quant/issues

Uses libs:
  • openjdk– OpenJDK Java runtime, using Hotspot JIT

On CRAN:

Conda:

openjdk

3.18 score 5 stars 6 scripts 15 exports 94 dependencies

Last updated from:d01f631a9c (on main). Checks:7 WARNING, 2 OK. Indexed: no.

TargetResultTimeFilesSyslog
linux-develWARNING181
source / vignettesOK287
linux-releaseWARNING313
macos-releaseWARNING188
macos-oldrelWARNING169
windows-develWARNING270
windows-releaseWARNING233
windows-oldrelWARNING233
wasm-releaseOK118

Exports:add_mobile_phase_compositionFingerprint_calcFingerPrintTableFpTableForPredictionsisotopedistributionlinear_regressionMS2Quant_predict_IEMS2Quant_quantifyorganicpercentagepolarityindexread_in_fingerprintsSiriusScoreRank1summarized_SIRIUS_identification_resultssurfacetensionviscosity

Dependencies:bitbit64caretclassclicliprclockcodetoolscpp11crayondata.tablediagramdplyre1071enviPatfarverfingerprintforeachfuturefuture.applygenericsggplot2globalsgluegowergtablehardhathmsipredisobanditeratorsitertoolsjsonliteKernSmoothlabelinglatticelavalifecyclelistenvlubridatemagrittrMASSMatrixModelMetricsnlmennetnumDerivparallellypillarpkgconfigplyrpngprettyunitspROCprodlimprogressprogressrproxypurrrR6rcdkrcdklibsRColorBrewerRcppreadrrecipesreshape2rJavarlangrlistrpartS7scalesshapesparsevctrsSQUAREMstringistringrsurvivaltibbletidyrtidyselecttimechangetimeDatetzdbutf8vctrsviridisLitevroomwithrxfunxgboostXMLyaml

Readme and manuals

Help Manual

Help pageTopics
Isotope distributionisotopedistribution
Linear regressionlinear_regression