title: Infrared biospectroscopy for a fast qualitative evaluation of sample preparation in metabolomics.
abstract: 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 biofluids (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 profile during metabolomic method development is often overlooked. This work combines an Attenuated Total Reflectance-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 flight 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.
authors.affiliation: Neonatal Research Group, Health Research Institute La Fe, 46026 Valencia, Spain.
authors.forename: Julia
authors.initials: J
authors.lastname: Kuligowski
authors.affiliation: Department of Analytical Chemistry, University of Valencia, 46100 Burjassot, Spain.
authors.forename: David
authors.initials: D
authors.lastname: Pérez-Guaita
authors.affiliation: Neonatal Research Group, Health Research Institute La Fe, 46026 Valencia, Spain.
authors.forename: Javier
authors.initials: J
authors.lastname: Escobar
authors.affiliation: Neonatal Research Group, Health Research Institute La Fe, 46026 Valencia, Spain.
authors.forename: Isabel
authors.initials: I
authors.lastname: Lliso
authors.affiliation: Department of Analytical Chemistry, University of Valencia, 46100 Burjassot, Spain.
authors.forename: Miguel
authors.initials: M
authors.lastname: de la Guardia
authors.affiliation: Institute of Chemical Technologies and Analytics, Vienna University of Technology, A-1060 Vienna, Austria.
authors.forename: Bernhard
authors.initials: B
authors.lastname: Lendl
authors.affiliation: Neonatal Research Group, Health Research Institute La Fe, 46026 Valencia, Spain; Division of Neonatology, University & Polytechnic Hospital La Fe, 46026 Valencia, Spain.
authors.forename: Máximo
authors.initials: M
authors.lastname: Vento
authors.affiliation: Leitat Technological Center, Bio in vitro Division, 46026 Valencia, Spain. Electronic address: guillermo.r.quintas@uv.es.
authors.forename: Guillermo
authors.initials: G
authors.lastname: Quintás
mesh_terms: D000818:Animals; D001798:Blood Proteins / Q000032:analysis*; D002853:Chromatography, Liquid; D005260:Female; D013058:Mass Spectrometry / Q000379:methods; D055432:Metabolomics / Q000379:methods*; D008810:Mice, Inbred C57BL; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D001798:Blood Proteins
keywords: Attenuated total reflectance-Fourier transform infrared (ATR-FTIR); Liquid chromatography-time of flight mass spectrometry (LC-TOFMS); Metabolomics; Plasma; Sample preparation