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. 2020 Feb 17;25(4):887.
doi: 10.3390/molecules25040887.

Untargeted HILIC-MS-Based Metabolomics Approach to Evaluate Coffee Roasting Process: Contributing to an Integrated Metabolomics Multiplatform

Raquel Pérez-Míguez  1 , María Castro-Puyana  1   2 , Elena Sánchez-López  1   2 , Merichel Plaza  1   2 , María Luisa Marina  1   2
Affiliations

Untargeted HILIC-MS-Based Metabolomics Approach to Evaluate Coffee Roasting Process: Contributing to an Integrated Metabolomics Multiplatform

Raquel Pérez-Míguez et al. Molecules. .

Abstract

An untargeted metabolomics strategy using hydrophilic interaction chromatography-mass spectrometry (HILIC-MS) was developed in this work enabling the study of the coffee roasting process. Green coffee beans and coffee beans submitted to three different roasting degrees (light, medium, and strong) were analyzed. Chromatographic separation was carried out using water containing 10 mM ammonium formate with 0.2 % formic acid (mobile phase A) and acetonitrile containing 10 mM ammonium formate with 0.2 % formic acid (mobile phase B). A total of 93 molecular features were considered from which 31 were chosen as the most statistically significant using variable in the projection values. 13 metabolites were tentatively identified as potential biomarkers of the coffee roasting process using this metabolomic platform. Results obtained in this work were complementary to those achieved using orthogonal techniques such as reversed-phase liquid chromatography-mass spectrometry (RPLC-MS) and capillary electrophoresis-mass spectrometry (CE-MS) since only one metabolite was found to be common between HILIC-MS and RPLC-MS platforms (caffeoylshikimic acid isomer) and other between HILIC-MS and CE-MS platforms (choline). On the basis of these results, an untargeted metabolomics multiplatform is proposed in this work based on the integration of the three orthogonal techniques as a powerful tool to expand the coverage of the roasted coffee metabolome.

Keywords: HILIC; coffee roasting process; mass spectrometry; multiplatform; untargeted metabolomics.

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Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
Principal component analysis (PCA) score plots obtained in positive and negative ionization modes for the four studied coffee groups (GCB, LRC, MRC, and DRC) submitted to different roasting degree with QC samples (A,B) and without QC samples (C,D).
Figure 2
Figure 2
Partial least squares discrimination analysis (PLS-DA) score plots for LRC, MRC, and DRC compared with GCB in positive (A, B, and C, respectively) and in negative (D, E, and F, respectively) ionization modes.
Figure 3
Figure 3
(A) List of metabolites tentatively identified by the integrated untargeted metabolomics multiplatform based on HILIC-MS, RPLC-MS [25] and CE-MS [26]. Those metabolites common in two platforms are highlighted using different colors. Metabolites unequivocally identified for each platform by the injection of standards (matched retention/migration times and MS/MS spectra fragmentation) are marked in bold and with an asterisk. (B) Venn diagram displaying the total number of different metabolites tentatively identified by the untargeted multiplatform proposed and those common to two platforms.
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