Liquid chromatography mass spectrometry (LC-MS) is a common technique used in metabolomics. Identification of metabolites is primarily based upon the observed accurate mass of the molecular ion. Since multiple different small molecules can have the same mass, more confident identifications can be obtained when tandem mass spectrometry (MS/MS) is performed and the fragmentation pattern of ions is compared to a library of spectra. The NIST 17 MS/MS Library is one such comprehensive library of spectra, however, only ~10% of the tandem spectra in an LC-MS/MS experiment are typically identified in a direct MS/MS search against the library. We developed a technique to catalogue the unidentified spectra, which are ignored in most analyses, by creating a recurrent spectral library. We also developed a method to filter and annotate the spectra in the recurrent spectral library to separate spectra of unknown metabolites from spectra of background and artifacts. The method can be applied to any metabolomics study and was developed using Chinese hamster ovary (CHO) cell data. CHO cells are commonly used to produce biological therapeutics. Metabolic profiles of CHO cells and media can be used to monitor process variability and look for markers that discriminate between batches of product.

Creation and filtering of recurrent spectral libraries: Analysis of CHO cell metabolites and media components

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.