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J. Kuligowski, D. Pérez-Guaita, J. Escobar, I. Lliso, M. de la Guardia, B. Lendl, M. Vento, G. Quintas:
"Infrared biospectroscopy for a fast qualitative evaluation of sample preparation in metabolomics";
Talanta, 127 (2014), 182 - 190.

Liquid chromatography-mass spectrometry (LC-MS) has been increasingly used in biomedicine to study
the dynamic metabolomic responses of biological systems under different physiological or pathological
conditions. To obtain an integrated snapshot of the system, metabolomic methods in biomedicine
typically analyze bio
fl
uids (e.g. plasma) that require clean-up before being injected into LC-MS systems.
However, high resolution LC-MS is costly in terms of resources required for sample and data analysis and
care must be taken to prevent chemical (e.g. ion suppression) or statistical artifacts. Because of that, the
effect of sample preparation on the metabolomic pro
fi
le during metabolomic method development is
often overlooked. This work combines an Attenuated Total Re
fl
ectance-Fourier transform infrared (ATR-
FTIR) and a multivariate exploratory data analysis for a cost-effective qualitative evaluation of major
changes in sample composition during sample preparation. ATR-FTIR and LC-time of
fl
ight mass
spectrometry (TOFMS) data from the analysis of a set of plasma samples precipitated using acetonitrile,
methanol and acetone performed in parallel were used as a model example. Biochemical information
obtained from the analysis of the ATR-FTIR and LC-TOFMS data was thoroughly compared to evaluate the
strengths and shortcomings of FTIR biospectroscopy for assessing sample preparation in metabolomics
studies. Results obtained show the feasibility of ATR-FTIR for the evaluation of major trends in the
plasma composition changes among different sample pretreatments, providing information in terms
of e.g., amino acids, proteins, lipids and carbohydrates overall contents comparable to those found by
LC-TOFMS.

http://dx.doi.org/10.1016/j.talanta.2014.04.009