Assigning precursor-product ion relationships in indiscriminant MS/MS data from non-targeted metabolite profiling studies
2013 (English)In: Metabolomics, ISSN 1573-3882, Vol. 9, no 1, 33-43 p.Article in journal (Refereed) Published
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.
Medical and Health Sciences
IdentifiersURN: urn:nbn:se:uu:diva-223066DOI: 10.1007/s11306-012-0426-4ISI: 000313736700005OAI: oai:DiVA.org:uu-223066DiVA: diva2:712743