A new approach to untargeted integration of high resolution liquid chromatography-mass spectrometry data

Because of its high sensitivity and specificity, hyphenated mass spectrometry has become the predominant method to detect and quantify metabolites present in bio-samples relevant for all sorts of life science studies being executed. In contrast to targeted methods that are dedicated to specific feat...

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Bibliographic Details
Published in:Analytica chimica acta 2013-01, Vol.801, p.34-42
Main Authors: Kloet, Frans M van der, Hendriks, Margriet, Hankemeier, Thomas, Reijmers, Theo
Format: Article
Language:English
Subjects:
Chromatography
High resolution
Liquids
Mathematical analysis
Metabolites
Profiling
Spectrometry
Spectroscopy
Online Access:Get full text
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Summary:Because of its high sensitivity and specificity, hyphenated mass spectrometry has become the predominant method to detect and quantify metabolites present in bio-samples relevant for all sorts of life science studies being executed. In contrast to targeted methods that are dedicated to specific features, global profiling acquisition methods allow new unspecific metabolites to be analyzed. The challenge with these so-called untargeted methods is the proper and automated extraction and integration of features that could be of relevance. We propose a new algorithm that enables untargeted integration of samples that are measured with high resolution liquid chromatography-mass spectrometry (LC-MS). In contrast to other approaches limited user interaction is needed allowing also less experienced users to integrate their data. The large amount of single features that are found within a sample is combined to a smaller list of, compound-related, grouped feature-sets representative for that sample.
ISSN:0003-2670
DOI:10.1016/jaca.2013.09.028