Detection of Low-Quality Peaks in Untargeted Metabolomics Data

Utilizes 12 peak quality metrics and 9 diverse machine learning algorithms to build a classifier for the automatic assessment of peak integration quality of peaks from untargeted metabolomics analyses. The 12 peak quality metrics were adapted from those defined in the following references: Zhang, W., & Zhao, P.X. (2014) Toghi Eshghi, S., Auger, P., & Mathews, W.R. (2018) .


Reference manual

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0.1.0 by Kelsey Chetnik, 19 days ago

Browse source code at

Authors: Kelsey Chetnik

Documentation:   PDF Manual  

GPL-3 license

Imports xcms, caret, reshape2, knitr, ggplot2, plotrix, tools, utils, klaR, fastAdaboost, rpart, randomForest, kernlab, BiocStyle, methods, graph, Rgraphviz

Depends on MLmetrics

See at CRAN