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Assigning precursor...
Assigning precursor-product ion relationships in indiscriminant MS/MS data from non-targeted metabolite profiling studies
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Broeckling, Corey D. (author)
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Heuberger, Adam L. (author)
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- Prince, Jonathan A. (author)
- Karolinska Institutet
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- Ingelsson, Erik, 1975- (author)
- Department of Medical Epidemiology and Biostatistics, Karolinska Institutet
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Prenni, Jessica E. (author)
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(creator_code:org_t)
- 2012-04-27
- 2013
- English.
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In: Metabolomics. - : Springer Science and Business Media LLC. - 1573-3882 .- 1573-3890. ; 9:1, s. 33-43
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
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- 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.
Subject headings
- MEDICIN OCH HÄLSOVETENSKAP -- Medicinska och farmaceutiska grundvetenskaper -- Medicinsk genetik (hsv//swe)
- MEDICAL AND HEALTH SCIENCES -- Basic Medicine -- Medical Genetics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Analytisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Analytical Chemistry (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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