A Complete Pipeline for Generating a High-Resolution LC-MS-Based Reference Mass Spectra Library

Methods in Molecular Biology
Nir ShahafIlana Rogachev

Abstract

Databases containing mass spectrometry (MS) spectral data (i.e., MS reference libraries) are currently the most reliable and widely accepted approach to annotate unknown features in MS-based metabolomics. While for gas chromatography (GC)-MS data, a strategy for collecting, storing, and comparing to raw data has been established, this is not the case for liquid chromatography (LC)-MS data. Here, we present our approach for high-throughput data collection and automated MS reference library generation, as applied recently in the WEIZMASS library of plant metabolites. Methodologies to experimentally generate pools of chemical standards and computationally convert them into a unique source of reference data are detailed.

Citations

Feb 2, 2021·Frontiers in Cellular and Infection Microbiology·José E BelizárioMiguel Garay Malpartida
Mar 12, 2021·Emerging Topics in Life Sciences·Sophie Alvarez, Michael J Naldrett

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