The code provided by this repository is part of the supplementary material for the scientific article "Liquid Chromatography-High-Resolution Mass Spectrometry-Based In Vitro Toxicometabolomics of the Synthetic Cathinones 4-MPD and 4-MEAP in Pooled Human Liver Microsomes" by Sascha K. Manier et al., Metabolites, 2021 (DOI:10.3390/metabo11010003). See the following sections for detailed information about it. Corresponding files can be found at MetaboLights using the study identifier MTBLS2218. Please note that the corresponding study at MetaboLights might still be in curation and thus not yet accessible.
These are the IR-spectra in txt format recorded during the study for each of the substances. The script "plotSpectra.R" can be used to plot both spectra in PDF format.
These are the mass spectra in mzXML format recorded during the study for each significant features (if not annotated as an adduct or isotope by CAMERA) using a CE of 10, 20, and 40.
This folder contains R-scripts provided by Metaboanalyst after finishing evaluation of the results. Please refer to their Github page to install the corresponding R package and reproduce results. Peak picking was performed using XCMS-Online with parameters specified within the article.