GCMS-ID: a webserver for identifying compounds from gas chromatography mass spectrometry experiments

Abstract

Abstract GCMS-ID (Gas Chromatography Mass Spectrometry compound IDentifier) is a webserver designed to enable the identification of compounds from GC–MS experiments. GC–MS instruments produce both electron impact mass spectra (EI-MS) and retention index (RI) data for as few as one, to as many as hundreds of different compounds. Matching the measured EI-MS, RI or EI-MS + RI data to experimentally collected EI-MS and/or RI reference libraries allows facile compound identification. However, the number of available experimental RI and EI-MS reference spectra, especially for metabolomics or exposomics-related studies, is disappointingly small. Using machine learning to accurately predict the EI-MS spectra and/or RIs for millions of metabolomics and/or exposomics-relevant compounds could (partially) solve this spectral matching problem. This computational approach to compound identification is called in silico metabolomics. GCMS-ID brings this concept of in silico metabolomics closer to reality by intelligently integrating two of our previously published webservers: CFM-EI and RIpred. CFM-EI is an EI-MS spectral prediction webserver, and RIpred is a Kovats RI prediction webserver. We have found that GCMS-ID can accurately identify compounds from experimental RI, EI-MS or RI + EI-MS data through matching to its own large library of >1 million predicted RI/EI-MS values generated for metabolomics/exposomics-relevant compounds. GCMS-ID can also predict the RI or EI-MS spectrum from a user-submitted structure or annotate a user-submitted EI-MS spectrum. GCMS-ID is freely available at https://gcms-id.ca/.