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Improving Accuracy and Confidence of Chemical Identification by GC/VUV-MS: Parallel GC, VUV, and MS Library Searches.

08:00 EDT 11th September 2018 | BioPortfolio

Summary of "Improving Accuracy and Confidence of Chemical Identification by GC/VUV-MS: Parallel GC, VUV, and MS Library Searches."

Chemical identification often relies on matching measured chemical properties and/or spectral "fingerprints" of unknowns against their precompiled libraries. Chromatography, absorption spectroscopy, and mass spectrometry are all among analytical approaches that provide chemical measurement databases amenable to library searching. Occasionally, using conventional single-library or single-domain searches can lead to miss-identification of unknowns. To improve chemical identification, we present a tandem gas chromatograph/vacuum ultraviolet-mass spectrometer (GC/VUV-MS) chemical identification approach that utilizes databases from GC chromatography, VUV spectroscopy, and mass spectrometry analyses for a "multi-domain" library search. Using standard chemical mixtures as well as aroma compounds as test cases, we demonstrate that multi-database library searches utilizing GC, VUV, and MS data, results in fully correct identification of chemical mixtures examined here that could only be identified with a 69.2% or an 88.5% success rate with MS or VUV library searches alone, respectively. Additionally, we introduce a library- and data domain-independent metric for evaluating the confidence of library search results. Using multi-domain library searches improves both the chemical assignment accuracy and confidence.

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This article was published in the following journal.

Name: Analytical chemistry
ISSN: 1520-6882
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Lists of material available in a library arranged in order with bibliographical METADATA for the purpose of identification and retrieval.

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