TY  - JOUR
AB  - The compositional space of a set of 120 diverse beer samples was profiled by rapid flow-injection analysis (FIA) Fourier transform ion cyclotron mass spectrometry (FTICR-MS). By the unrivaled mass resolution, it was possible to uncover and assign compositional information to thousands of yet unknown metabolites in the beer matrix. The application of several statistical models enabled the assignment of different molecular pattern to certain beer attributes such as the beer type, the way of adding hops and the grain used. The dedicated van Krevelen diagrams and mass difference networks displayed the structural connectivity of the annotated sum formulae. Thereby it was possible to provide a base of knowledge of the beer metabolome far above database-dependent annotations. Typical metabolic signatures for beer types, which reflect differences in ingredients and ways of brewing, could be extracted. Besides, the complexity of isomeric compounds, initially profiled as single mass values in fast FIA-FTICR-MS, was resolved by selective UHPLC-ToF-MS2 analysis. Thereby structural hypotheses based on FTICR’s sum formulae could be confirmed. Benzoxazinoid hexosides deriving from the wheat’s secondary metabolism were uncovered as suitable marker substances for the use of whole wheat grains, in contrast to merely wheat starch or barley. Furthermore, it was possible to describe Hydroxymethoxybenzoxazinone(HMBOA)-hexosesulfate as a hitherto unknown phytoanticipin derivative in wheat containing beers. These findings raise the potential of ultrahigh resolution mass spectrometry for rapid quality control and inspection purposes as well as deep metabolic profiling, profound search for distinct hidden metabolites and classification of archeological beer samples.
AU  - Pieczonka, S.
AU  - Lucio, M.
AU  - Rychlik, M.*
AU  - Schmitt-Kopplin, P.
C1  - 59955
C2  - 49140
CY  - Campus, 4 Crinan St, London, N1 9xw, England
TI  - Decomposing the molecular complexity of brewing.
JO  - npj sci. food
VL  - 4
IS  - 1
PB  - Springernature
PY  - 2020
SN  - 2396-8370
ER  - 

TY  - JOUR
AB  - The sporadic oxidation of white wines remains an open question, making wine shelf life a subjective debate. Through a multidisciplinary synoptic approach performed as a remarkable case study on aged bottles of white wine, this work unraveled a yet unexplored route for uncontrolled oxidation. By combining sensory evaluation, chemical and metabolomics analyses of the wine, and investigating oxygen transfer through the bottleneck/stopper, this work elucidates the importance of the glass/cork interface. It shows unambiguously that the transfer of oxygen at the interface between the cork stopper and the glass bottleneck must be considered a potentially significant contributor to oxidation state during the bottle aging, leading to a notable modification of a wine’s chemical signature.
AU  - Karbowiak, T.*
AU  - Crouvisier-Urion, K.*
AU  - Lagorce, A.*
AU  - Ballester, J.*
AU  - Geoffroy, A.*
AU  - Roullier-Gall, C.*
AU  - Chanut, J.*
AU  - Gougeon, R.D.*
AU  - Schmitt-Kopplin, P.
AU  - Bellat, J.P.*
C1  - 56731
C2  - 47237
TI  - Wine aging: A bottleneck story.
JO  - npj sci. food
VL  - 3
IS  - 1
PY  - 2019
SN  - 2396-8370
ER  - 

TY  - JOUR
AB  - Restoration works in the old Clunisian Saint-Vivant monastery in Burgundy revealed an unidentified wine bottle (SV1) dating between 1772 and 1860. Chemical evidence for SV1 origin and nature are presented here using non-targeted Fourier Transform Ion Cyclotron Resonance Mass Spectrometry and Nuclear Magnetic Resonance analyses. The SV1 chemical diversity was compared to red wines (Pinot Noir) from the Romanée Saint Vivant appellation and from six different vintages spanning from 1915 to 2009. The close metabolomic signature between SV1 and Romanée Saint Vivant wines spoke in favor of a filiation between these wines, in particular considering the Pinot noir grape variety. A further statistical comparison with up to 77 Pinot noir wines from Burgundy and vintages from nearly all the 20th century, confirmed that SV1 must have been made more than one hundred years ago. The increasing number of detected high masses and of nitrogen containing compounds with the ageing of the wine was in accordance with known ageing mechanisms. Besides, resveratrol was shown here to be preserved for more than one hundred years in wine. For the first time, the age of an old unknown wine along with its grape variety have been assessed through non-targeted metabolomic analyses.
AU  - Roullier-Gall, C.
AU  - Heinzmann, S.S.
AU  - Garcia, J.-P.*
AU  - Schmitt-Kopplin, P.
AU  - Gougeon, R.D.*
C1  - 56581
C2  - 47158
TI  - Chemical messages from an ancient buried bottle: Metabolomics for wine archeochemistry.
JO  - npj sci. food
VL  - 1
PY  - 2017
SN  - 2396-8370
ER  -