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Assigning precursor-product ion relationships in indiscriminant MS/MS data from non-targeted metabolite profiling studies
Department of Medical Epidemiology and Biostatistics, Karolinska Institutet.ORCID iD: 0000-0003-2256-6972
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2013 (English)In: Metabolomics, ISSN 1573-3882, Vol. 9, no 1, 33-43 p.Article in journal (Refereed) Published
Abstract [en]

Tandem mass spectrometry using precursor ion selection (MS/MS) is an invaluable tool for structural elucidation of small molecules. In non-targeted metabolite profiling studies, instrument duty cycle limitations and experimental costs have driven efforts towards alternate approaches. Recently, researchers have begun to explore methods for collecting indiscriminant MS/MS (idMS/MS) data in which the fragmentation process does not involve precursor ion isolation. While this approach has many advantages, importantly speed, sensitivity and coverage, confident assignment of precursor-product ion relationships is challenging, which has inhibited broad adoption of the technique. Here, we present an approach that uses open source software to improve the assignment of precursor-product relationships in idMS/MS data by appending a dataset-wide correlational analysis to existing tools. The utility of the approach was demonstrated using a dataset of standard compounds spiked into a malt-barley background, as well as unspiked human serum. The workflow was able to recreate idMS/MS spectra which are highly similar to standard MS/MS spectra of authentic standards, even in the presence of a complex matrix background. The application of this approach has the potential to generate high quality idMS/MS spectra for each detectable molecular feature, which will streamline the identification process for non-targeted metabolite profiling studies.

Place, publisher, year, edition, pages
2013. Vol. 9, no 1, 33-43 p.
National Category
Medical and Health Sciences
URN: urn:nbn:se:uu:diva-223066DOI: 10.1007/s11306-012-0426-4ISI: 000313736700005OAI: oai:DiVA.org:uu-223066DiVA: diva2:712743
Available from: 2014-04-16 Created: 2014-04-16 Last updated: 2016-01-25Bibliographically approved

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Ingelsson, Erik
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