MS2Compound: A User-Friendly Compound Identification Tool for LC-MS/MS-Based Metabolomics Data.

Omics : a Journal of Integrative Biology
Santosh Kumar BeheraYashwanth Subbannayya

Abstract

Metabolomics is a leading frontier of systems science and biomedical innovation. However, metabolite identification in mass spectrometry (MS)-based global metabolomics investigations remains a formidable challenge. Moreover, lack of comprehensive spectral databases hinders accurate identification of compounds in global MS-based metabolomics. Creating experiment-derived metabolite spectral libraries tailored to each experiment is labor-intensive. Therefore, predicted spectral libraries could serve as a better alternative. User-friendly tools are much needed, as the currently available metabolomic analysis tools do not offer adequate provision for users to create or choose context-specific databases. Here, we introduce the MS2Compound, a metabolite identification tool, which can be used to generate a custom database of predicted spectra using the Competitive Fragmentation Modeling-ID (CFM-ID) algorithm, and identify metabolites or compounds from the generated database. The database generator can create databases of the model/context/species used in the metabolomics study. The MS2Compound is also powered with mS-score, a scoring function for matching raw fragment spectra to a predicted spectra database. We demonstrated that mS-sco...Continue Reading

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Software Mentioned

Perl
SubFragment
CFM
Explorer
MZmine2
Phenol
XCMS
PlantCyc
Global Natural Products Social Molecular Networking ( GNPS )
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