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High precision mass measurements for wine metabolomics.

Roullier-Gall C, Witting M, Gougeon RD, Schmitt-Kopplin P - Front Chem (2014)

Bottom Line: An overview of the critical steps for the non-targeted Ultra-High Performance Liquid Chromatography coupled with Quadrupole Time-of-Flight Mass Spectrometry (UPLC-Q-ToF-MS) analysis of wine chemistry is given, ranging from the study design, data preprocessing and statistical analyses, to markers identification.UPLC-Q-ToF-MS data was enhanced by the alignment of exact mass data from FTICR-MS, and marker peaks were identified using UPLC-Q-ToF-MS(2).In combination with multivariate statistical tools and the annotation of peaks with metabolites from relevant databases, this analytical process provides a fine description of the chemical complexity of wines, as exemplified in the case of red (Pinot noir) and white (Chardonnay) wines from various geographic origins in Burgundy.

View Article: PubMed Central - PubMed

Affiliation: UMR PAM Université de Bourgogne/AgroSup Dijon, Institut Universitaire de la Vigne et du Vin Jules Guyot, Dijon, France ; Research Unit Analytical BioGeoChemistry, Department of Environmental Sciences, Helmholtz Zentrum München Neuherberg, Germany.

ABSTRACT
An overview of the critical steps for the non-targeted Ultra-High Performance Liquid Chromatography coupled with Quadrupole Time-of-Flight Mass Spectrometry (UPLC-Q-ToF-MS) analysis of wine chemistry is given, ranging from the study design, data preprocessing and statistical analyses, to markers identification. UPLC-Q-ToF-MS data was enhanced by the alignment of exact mass data from FTICR-MS, and marker peaks were identified using UPLC-Q-ToF-MS(2). In combination with multivariate statistical tools and the annotation of peaks with metabolites from relevant databases, this analytical process provides a fine description of the chemical complexity of wines, as exemplified in the case of red (Pinot noir) and white (Chardonnay) wines from various geographic origins in Burgundy.

No MeSH data available.


(A) H/C vs. O/C van Krevelen diagram of the masses from FTICR-MS (gray) and common masses from UPLC-QToF-MS and FTICR-MS. (B) Histograms of the relative frequency of common masses from UPLC-QToF-MS and FTICR-MS. Color code: CHO, blue; CHOS, green; CHON, red; CHONS, orange.
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Figure 4: (A) H/C vs. O/C van Krevelen diagram of the masses from FTICR-MS (gray) and common masses from UPLC-QToF-MS and FTICR-MS. (B) Histograms of the relative frequency of common masses from UPLC-QToF-MS and FTICR-MS. Color code: CHO, blue; CHOS, green; CHON, red; CHONS, orange.

Mentions: Mass lists obtained from all of the samples were merged into one data matrix and the calculated molecular compositions of all m/z features detected in UPLC-Q-ToF-MS were visualized in a van Krevelen diagram (in color) after alignment with the FTICR-MS mass list (in gray) (Figure 4A). The molecular composition of all m/z features detected in (-) FTICR-MS appears very complex (gray), with regions of carbohydrates, amino acids and polyphenolics being extremely occupied (Figures 1A, 4A). A convergence between mass spectrometry data sets can be observed even if the number of m/z features detected in UPLC-Q-ToF-MS (in color) is significantly lower than m/z features from FTICR-MS (in gray) (Figure 4A), the peak abundances and the distributions for CHO, CHOS, CHON, and CHONS were characteristic of wine sample (Figure 4B) with a majority of CHO compounds, follow by CHON compounds (Gougeon et al., 2009; Roullier-Gall et al., 2014b).


High precision mass measurements for wine metabolomics.

Roullier-Gall C, Witting M, Gougeon RD, Schmitt-Kopplin P - Front Chem (2014)

(A) H/C vs. O/C van Krevelen diagram of the masses from FTICR-MS (gray) and common masses from UPLC-QToF-MS and FTICR-MS. (B) Histograms of the relative frequency of common masses from UPLC-QToF-MS and FTICR-MS. Color code: CHO, blue; CHOS, green; CHON, red; CHONS, orange.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4230200&req=5

Figure 4: (A) H/C vs. O/C van Krevelen diagram of the masses from FTICR-MS (gray) and common masses from UPLC-QToF-MS and FTICR-MS. (B) Histograms of the relative frequency of common masses from UPLC-QToF-MS and FTICR-MS. Color code: CHO, blue; CHOS, green; CHON, red; CHONS, orange.
Mentions: Mass lists obtained from all of the samples were merged into one data matrix and the calculated molecular compositions of all m/z features detected in UPLC-Q-ToF-MS were visualized in a van Krevelen diagram (in color) after alignment with the FTICR-MS mass list (in gray) (Figure 4A). The molecular composition of all m/z features detected in (-) FTICR-MS appears very complex (gray), with regions of carbohydrates, amino acids and polyphenolics being extremely occupied (Figures 1A, 4A). A convergence between mass spectrometry data sets can be observed even if the number of m/z features detected in UPLC-Q-ToF-MS (in color) is significantly lower than m/z features from FTICR-MS (in gray) (Figure 4A), the peak abundances and the distributions for CHO, CHOS, CHON, and CHONS were characteristic of wine sample (Figure 4B) with a majority of CHO compounds, follow by CHON compounds (Gougeon et al., 2009; Roullier-Gall et al., 2014b).

Bottom Line: An overview of the critical steps for the non-targeted Ultra-High Performance Liquid Chromatography coupled with Quadrupole Time-of-Flight Mass Spectrometry (UPLC-Q-ToF-MS) analysis of wine chemistry is given, ranging from the study design, data preprocessing and statistical analyses, to markers identification.UPLC-Q-ToF-MS data was enhanced by the alignment of exact mass data from FTICR-MS, and marker peaks were identified using UPLC-Q-ToF-MS(2).In combination with multivariate statistical tools and the annotation of peaks with metabolites from relevant databases, this analytical process provides a fine description of the chemical complexity of wines, as exemplified in the case of red (Pinot noir) and white (Chardonnay) wines from various geographic origins in Burgundy.

View Article: PubMed Central - PubMed

Affiliation: UMR PAM Université de Bourgogne/AgroSup Dijon, Institut Universitaire de la Vigne et du Vin Jules Guyot, Dijon, France ; Research Unit Analytical BioGeoChemistry, Department of Environmental Sciences, Helmholtz Zentrum München Neuherberg, Germany.

ABSTRACT
An overview of the critical steps for the non-targeted Ultra-High Performance Liquid Chromatography coupled with Quadrupole Time-of-Flight Mass Spectrometry (UPLC-Q-ToF-MS) analysis of wine chemistry is given, ranging from the study design, data preprocessing and statistical analyses, to markers identification. UPLC-Q-ToF-MS data was enhanced by the alignment of exact mass data from FTICR-MS, and marker peaks were identified using UPLC-Q-ToF-MS(2). In combination with multivariate statistical tools and the annotation of peaks with metabolites from relevant databases, this analytical process provides a fine description of the chemical complexity of wines, as exemplified in the case of red (Pinot noir) and white (Chardonnay) wines from various geographic origins in Burgundy.

No MeSH data available.