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Metabolite profiling in LC–DAD using multivariate curve resolution: the alsace package for R

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Abstract

For those chemical compounds absorbing in the UV–Vis region and not readily applicable to routine mass spectrometry ionisation methods, liquid chromatography coupled to diode array detection is a convenient platform to perform metabolite profiling. Data processing by hand is labour-intensive and error prone. In the present study a strategy based on multivariate curve resolution, and its implementation in an R package called alsace are described. The final result of an analysis is a table containing peak heights or peak areas for all features of the individual injections. The capabilities of the software, providing elements such as splitting the data into separate, possibly overlapping time windows, merging the results of the individual time windows, and parametric time warping to align features, are illustrated using a cassava-derived data set.

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Notes

  1. Available from Bioconductor: http://bioconductor.org.

  2. http://www.ebi.ac.uk/metabolights.

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Acknowledgments

E.C. and P.D.F. are grateful for funding in part from the CGIAR-RTB theme. Dr. Luis Augusto Becerra Lopez-Lavalle is thanked for the supply of in-vitro cassava material used to validate the alsace package.

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Authors and Affiliations

  1. Biostatistics and Data Management, Centre for Research and Innovation, Fondazione Edmund Mach, San Michele all’Adige (TN), Italy

    Ron Wehrens

  2. Plant Molecular Science, Centre for Systems and Synthetic Biology, Royal Holloway University of London, Egham, UK

    Elisabete Carvalho & Paul D. Fraser

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  1. Ron Wehrens
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  2. Elisabete Carvalho
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  3. Paul D. Fraser
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Correspondence to Ron Wehrens.

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Wehrens, R., Carvalho, E. & Fraser, P.D. Metabolite profiling in LC–DAD using multivariate curve resolution: the alsace package for R. Metabolomics 11, 143–154 (2015). https://doi.org/10.1007/s11306-014-0683-5

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  • DOI: https://doi.org/10.1007/s11306-014-0683-5

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