GNPS N-acyl lipids - MassQL library and supporting data/files

This repository contains supporting data and files part of the manuscript titled "The microbiome diversifies N-acyl lipid pools - including short-chain fatty acid-derived compounds".

The mmvec.zip folder contains the input and results tables obtained from the mmvec analysis.

The Data_processing_MZmine.zip folder contains all the exported MGF and CSV files obtained for all the datasets explored in the manuscript. In addition, all the MZmine batch files are uploaded.

The FASST searches.zip folder contains all the outputs obtained from the FASST searches and the results after post-validation to calculate cosine similarity of the matches to unfiltered spectra.

The library_massQL_acyl_lipids.mgf file contains the N-acyl lipids library that was created as described in the manuscript. In summary, this library consists of 3,063 MS/MS spectra of highest intensity from from the clustered spectra of public data on GNPS/MassIVE recovered using MassQL queries designed for N-acyl lipids. This library contains MS/MS spectra of 851 unique N-acyl lipids (46 different headgroups and fatty acid chain length ranging from 2 to 30 carbons and up to 4 unsaturations).