DecoID improves identification rates in metabolomics through database-assisted MS/MS deconvolution

Chimeric MS/MS spectra contain fragments from multiple precursor ions and therefore hinder compound identification in metabolomics. Historically, deconvolution of these chimeric spectra has been challenging and relied on specific experimental methods that introduce variation in the ratios of precursor ions between multiple tandem mass spectrometry (MS/MS) scans. DecoID provides a complementary, method-independent approach where database spectra are computationally mixed to match an experimentally acquired spectrum by using LASSO regression. We validated that DecoID increases the number of identified metabolites in MS/MS datasets from both data-independent and data-dependent acquisition without increasing the false discovery rate. We applied DecoID to publicly available data from the MetaboLights repository and to data from human plasma, where DecoID increased the number of identified metabolites from data-dependent acquisition data by over 30% compared to direct spectral matching. DecoID is compatible with any user-defined MS/MS database and provides automated searching for some of the largest MS/MS databases currently available. DecoID provides acquisition-independent, database-assisted deconvolution of metabolomic MS/MS spectra for improved metabolite identification.

Automated summary

DecoID offers a method-independent approach by computationally mixing database spectra to match experimentally acquired MS/MS spectra using LASSO regression. It increases the number of identified metabolites without increasing false discovery rate, providing acquisition-independent metabolite identification from MS/MS spectra. DecoID is compatible with any user-defined MS/MS database and automated searching for some of the largest MS/MS databases available.