| Chemometric Data Analysis for Deconvolution of Overlapped Ion Mobility Profiles. | |
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MedLine Citation:
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PMID: 22948903 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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We present the details of a data analysis approach for deconvolution of the ion mobility (IM) overlapped or unresolved species. This approach takes advantage of the ion fragmentation variations as a function of the IM arrival time. The data analysis involves the use of an in-house developed data preprocessing platform for the conversion of the original post-IM/collision-induced dissociation mass spectrometry (post-IM/CID MS) data to a Matlab compatible format for chemometric analysis. We show that principle component analysis (PCA) can be used to examine the post-IM/CID MS profiles for the presence of mobility-overlapped species. Subsequently, using an interactive self-modeling mixture analysis technique, we show how to calculate the total IM spectrum (TIMS) and CID mass spectrum for each component of the IM overlapped mixtures. Moreover, we show that PCA and IM deconvolution techniques provide complementary results to evaluate the validity of the calculated TIMS profiles. We use two binary mixtures with overlapping IM profiles, including (1) a mixture of two non-isobaric peptides (neurotensin (RRPYIL) and a hexapeptide (WHWLQL)), and (2) an isobaric sugar isomer mixture of raffinose and maltotriose, to demonstrate the applicability of the IM deconvolution. |
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Authors:
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Behrooz Zekavat; Touradj Solouki |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2012-9-5 |
Journal Detail:
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Title: Journal of the American Society for Mass Spectrometry Volume: - ISSN: 1879-1123 ISO Abbreviation: J. Am. Soc. Mass Spectrom. Publication Date: 2012 Sep |
Date Detail:
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Created Date: 2012-9-5 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9010412 Medline TA: J Am Soc Mass Spectrom Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Affiliation:
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Department of Chemistry and Biochemistry, Baylor University, Waco, TX, 76706, USA. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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