Knowledge integration strategies for untargeted metabolomics based on MCR-ALS analysis of CE-MS and LC-MS data

In this work, two knowledge integration strategies based on multivariate curve resolution alternating least squares (MCR-ALS) were used for the simultaneous analysis of data from two metabolomic platforms. The benefits and the suitability of these integration strategies were demonstrated in a comparative study of the metabolite profiles from yeast (Saccharomyces cerevisiae) samples grown in non-fermentable (acetate) and fermentable (glucose) carbon source. Untargeted metabolomics data acquired by capillary electrophoresis-mass spectrometry (CE-MS) and liquid chromatography-mass spectrometry (LC-MS) were jointly analysed. On the one hand, features obtained by independent MCR-ALS analysis of each dataset were joined to obtain a biological interpretation based on the combined metabolic network visualization. On the other hand, taking advantage of the common spectral mode, a low-level data fusion strategy was proposed merging CE-MS and LC-MS data before the MCR-ALS analysis to extract the most relevant features for further biological interpretation. Then, results obtained by the two presented methods were compared. Overall, the study highlights the ability of MCR-ALS to be used in any of both knowledge integration strategies for untargeted metabolomics. Furthermore, enhanced metabolite identification and differential carbon source response detection were achieved when considering a combination of LC-MS and CE-MS based platforms. © 2017 Elsevier B.V.

Bibliographic Details

Main Authors:	Ortiz-Villanueva, Elena, Benavente, Fernando, Piña, Benjamín, Sanz-Nebot, Victoria M., Tauler, Romà, Jaumot, Joaquim
Other Authors:	European Research Council
Format:	artículo biblioteca
Language:	English
Published:	Elsevier 2017-07-25
Subjects:	Capillary electrophoresis-mass spectrometry, Data fusion, Knowledge integration, MCR-ALS, Liquid chromatography-mass spectrometry, Untargeted metabolomics,
Online Access:	http://hdl.handle.net/10261/158101 http://dx.doi.org/10.13039/501100000781
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