TY  - JOUR
AB  - Mulberry (Morus) is an important food and medicinal plant primarily used in sericulture. It is rich in prenylated flavonoids like morusin and mulberrin, which have shown promising bioactivities in vitro and in vivo but so far rely on HPLC methods for their quantification in plant material. Hence, a more sensitive LC-MS/MS stable isotope dilution assay for morusin and mulberrin was developed and validated. The analytes were quantified in 17 plant samples, with up to three plant compartments investigated (branches, leaves, fruits). The highest amounts were found in branches of a German mulberry tree (43 μg/g morusin, 910 μg/g mulberrin). Limits of detection reached 0.02 μg/g for morusin and 0.06 μg/g for mulberrin, which is significantly lower than existing methods, allowing for the detection and quantification of the analytes in leaves and fruits of mulberry, as well as common snowball (Viburnum opulus), a common food and medicine plant.
AU  - Schnurr, C.*
AU  - Buckett, L.
AU  - Bitenc, J.*
AU  - Rychlik, M.*
C1  - 73247
C2  - 56971
TI  - Quantification of mulberrin and morusin in mulberry and other food plants via stable isotope dilution analysis using LC-MS/MS.
JO  - Food Chem.
VL  - 473
PY  - 2025
SN  - 0308-8146
ER  - 

TY  - JOUR
AB  - Deep eutectic solvent (DES) combined with ultrasonic-assisted extraction was employed as an environmentally friendly technique for extracting antioxidant phenolic compounds from Neem leaves in place of organic solvents. Choline chloride-Ethylene glycol (1:2) with 40% V/V water content (DES-1) was investigated as a potential total phenolic content extractant (38.2 ± 1.2 mg GAE/g DW, where GAE: gallic acid equivalent, DW: dry weight). The optimal operational parameters assessed using single-factor experiments to maximize the total phenolic compounds content were as follows: extraction time of 30 min, 40% V/V water content, liquid-solid ratio of 15:1, and room temperature. Additionally, the in-vitro antioxidant experiments (2,2-diphenyl-1- picrylhydrazyl radical scavenging assay and ferric reducing antioxidant power assay) demonstrated the DES-1-based extract of Neem leaves as a potent antioxidant agent, compared to traditional solvents. Moreover, microscopic morphological analysis supported the effectiveness of DES-1 for the noticeable alteration in the fiber surface structure of Neem leaves after extraction which benefited in the release of polyphenols from these leaves. Eventually, the mass analysis of the extract disclosed the presence of eleven polyphenols in the extract. The Green Analytical Procedure Index revealed the greenness of the extraction method.
AU  - Kaur, K.*
AU  - Schmitt-Kopplin, P.
AU  - Malik, A.K.*
C1  - 70603
C2  - 55593
CY  - 125 London Wall, London, England
TI  - Green and efficient extraction of phenolic compounds from Neem leaves using deep eutectic solvents based ultrasonic-assisted extraction.
JO  - Food Chem.
VL  - 451
PB  - Elsevier Sci Ltd
PY  - 2024
SN  - 0308-8146
ER  - 

TY  - JOUR
AB  - The direct-infusion of 130 coffee samples into a Fourier-transform ion cyclotron mass spectrometer (FT-ICR-MS) provided an ultra-high resolution perspective on the molecular complexity of coffee: The exceptional resolving power and mass accuracy (± 0.2 ppm) facilitated the annotation of unambiguous molecular formulas to 11,500 mass signals. Utilizing this molecular diversity, we extracted hundreds of compound signals linked to the roasting process through guided Orthogonal Partial Least Squares (OPLS) analysis. Visualizations such as van Krevelen diagrams and Kendrick mass defect analysis provided deeper insights into the intrinsic compositional nature of these compounds and the complex chemistry underlying coffee roasting. Predictive OPLS-DA models established universal molecular profiles for rapid authentication of Coffea arabica versus Coffea canephora (Robusta) coffees. Compositional analysis revealed Robusta specific signals, indicative of tryptophan-conjugates of hydroxycinnamic acids. Complementary LC-ToF-MS2 confirmed their compound class, building blocks and structures. Their water-soluble nature allows for application across raw and roasted beans, as well as in ready-made coffee products.
AU  - Pieczonka, S.
AU  - Dzemajili, A.*
AU  - Heinzmann, S.S.
AU  - Rychlik, M.*
AU  - Schmitt-Kopplin, P.
C1  - 71972
C2  - 56498
CY  - 125 London Wall, London, England
TI  - The high-resolution molecular portrait of coffee: A gateway to insights into its roasting chemistry and comprehensive authenticity profiles.
JO  - Food Chem.
VL  - 463
IS  - Pt 4
PB  - Elsevier Sci Ltd
PY  - 2024
SN  - 0308-8146
ER  - 

TY  - JOUR
AB  - Sulfite addition is a common tool for ensuring wines' oxidative stability via the activity of its free and weakly bound molecular fraction. As a nucleophile, bisulfite forms covalent adducts with wine's most relevant electrophiles, such as carbonyls, polyphenols, and thiols. The equilibrium in these reactions is often represented as dissociation rather than formation. Recent studies from our laboratory demonstrate, first, the acetaldehyde sulfonate dissociation, and second, the chemical stability of cysteine and epicatechin sulfonates under wine aging conditions. Thus, the objective of this study was to monitor by 1H NMR the binding specificity of known carbonyl-derived SO2 binders (acetaldehyde and pyruvic acid) in the presence of S-containing compounds (cysteine and glutathione). We report that during simulated wine aging, the sulfur dioxide that is rapidly bound to carbonyl compounds will be released and will bind to cysteine and glutathione, demonstrating the long-term sulfur dioxide binding potential of S-containing compounds. These results are meant to serve as a complement to existing literature reviews focused on molecular markers related to wines' oxidative stability and emphasize once more the importance of S-containing compounds in wine aging chemical mechanisms.
AU  - Tachtalidou, S.*
AU  - Spyros, A.*
AU  - Sok, N.*
AU  - Heinzmann, S.S.
AU  - Denat, F.*
AU  - Schmitt-Kopplin, P.
AU  - Gougeon, R.D.*
AU  - Nikolantonaki, M.*
C1  - 70471
C2  - 55571
CY  - 125 London Wall, London, England
TI  - 1H NMR based sulfonation reaction kinetics of wine relevant thiols in comparison with known carbonyls.
JO  - Food Chem.
VL  - 449
PB  - Elsevier Sci Ltd
PY  - 2024
SN  - 0308-8146
ER  - 

TY  - JOUR
AB  - It is of great importance to understand the molecular characteristics and substantial chemical transformations due to yeast-yeast interaction. Non-targeted metabolomics was used to unravel must in fermentation composition, inoculated with non-Saccharomyces (NS) yeasts and Saccharomyces cerevisiae (S) for sequential fermentation. ultrahigh-resolution mass spectrometry was able to distinguish thousands of metabolites and provides deep insights into grape must composition allowing better understanding of the yeast-yeast interactome. The dominance of S, characterized by a metabolic richness not found with NS, is dependent on inoculation time and on the yeast species present. Co-inoculation leads to the formation of new compounds, reflecting a reshuffling of yeast metabolism linked to interaction mechanisms. Among the modifications observed, metabolomic unravels deep changes in nitrogen metabolism due to yeast-yeast interactions and suggests that the redistribution pattern affects two different routes, the pentose phosphate and the amino acid synthesis pathways.
AU  - Roullier-Gall, C.*
AU  - Bordet, F.*
AU  - David, V.*
AU  - Schmitt-Kopplin, P.
AU  - Alexandre, H.*
C1  - 63744
C2  - 51617
CY  - The Boulevard, Langford Lane, Kidlington, Oxford Ox5 1gb, Oxon, England
TI  - Yeast interaction on Chardonnay wine composition: Impact of strain and inoculation time.
JO  - Food Chem.
VL  - 374
PB  - Elsevier Sci Ltd
PY  - 2022
SN  - 0308-8146
ER  - 

TY  - JOUR
AB  - Untargeted research on vapor arising during the thermal processing of food has so far focused on volatile aroma compounds. In this study, we present an oven atmosphere sampling strategy to trap headspace aerosols along with semi- and non-volatile molecules liberated during the baking of wheat bread rolls. The collected vapor condensate was analyzed for its molecular fingerprinting using direct infusion ultra-high resolution mass spectrometry. We detected up to 4,700 molecular species in a vapor sample from bread rolls baked at 230 °C for 15 min. Beyond the global profiling of the underlying matrix, our method can follow complex reaction cascades during the baking process, such as the formation of advanced glycation end-products like maltosine through the interface of trapped vapor. Further, process parameters such as baking temperature and duration were used to model the dynamic liberation of molecules to the oven atmosphere by a response surface methodology approach.
AU  - Weidner, L.
AU  - Yan, Y.
AU  - Hemmler, D.
AU  - Rychlik, M.*
AU  - Schmitt-Kopplin, P.
C1  - 63613
C2  - 51467
CY  - The Boulevard, Langford Lane, Kidlington, Oxford Ox5 1gb, Oxon, England
TI  - Elucidation of the non-volatile fingerprint in oven headspace vapor from bread roll baking by ultra-high resolution mass spectrometry.
JO  - Food Chem.
VL  - 374
PB  - Elsevier Sci Ltd
PY  - 2022
SN  - 0308-8146
ER  - 

TY  - JOUR
AB  - We here report a comprehensive non-targeted analytical approach to describe the Maillard reaction in beer. By Fourier-transform ion cyclotron mass spectrometry (FT-ICR-MS), we were able to assign thousands of unambiguous molecular formulae to the mass signals and thus directly proceed to the compositional space of 250 analyzed beer samples. Statistical data analyses of the annotated compositions showed that the Maillard reaction is one of the driving forces of beer's molecular diversity leading to key compositional changes in the beer metabolome. Different visualization methods allowed us to map the systematic nature of Maillard reaction derived compounds. The typical molecular pattern, validated by an experimental Maillard reaction model system, pervades over 2,800 (40%) of the resolved small molecules. The major compositional changes were investigated by mass difference network analysis. We were able to reveal general reaction sequences that could be assigned to successive Maillard intermediate phase reactions by shortest path analysis.
AU  - Pieczonka, S.
AU  - Hemmler, D.
AU  - Moritz, F.
AU  - Lucio, M.
AU  - Zarnkow, M.*
AU  - Jacob, F.*
AU  - Rychlik, M.*
AU  - Schmitt-Kopplin, P.
C1  - 62075
C2  - 50632
CY  - The Boulevard, Langford Lane, Kidlington, Oxford Ox5 1gb, Oxon, England
TI  - Hidden in its color: A molecular-level analysis of the beer's Maillard reaction network.
JO  - Food Chem.
VL  - 361
PB  - Elsevier Sci Ltd
PY  - 2021
SN  - 0308-8146
ER  - 

TY  - JOUR
AB  - The chemical composition and functionality of molecular fractions associated with dry white wines oxidative stability remain poorly understood. In the present study, DPPH assay, electron paramagnetic resonance spectroscopy (EPR) and Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) were used to explore the chemical diversity associated with the antioxidant capacity (AC) of white wines. AC determined using the DPPH assay and EPR were complementary and enabled differentiation of wine samples into groups with low, medium, and high AC. Mass spectra variations associated with global DPPH- and EPR-derived indices enabled identification of 365 molecular markers correlated with samples with high AC, of which 32% were CHO compounds including phenolic and sugar derivatives, 20% were CHOS and 36% were CHONS compounds including cysteine-containing peptides. This study confirmed the importance of CHONS and CHOS compounds in the antioxidant metabolome of dry white wines. Knowledge about these compounds will enable better understanding of the oxidative stability of white wines and therefore aid in achieving optimum shelf life.
AU  - Romanet, R.*
AU  - Sarhane, Z.*
AU  - Bahut, F.*
AU  - Uhl, J.
AU  - Schmitt-Kopplin, P.
AU  - Nikolantonaki, M.*
AU  - Gougeon, R.D.*
C1  - 61743
C2  - 50432
CY  - The Boulevard, Langford Lane, Kidlington, Oxford Ox5 1gb, Oxon, England
TI  - Exploring the chemical space of white wine antioxidant capacity: A combined DPPH, EPR and FT-ICR-MS study.
JO  - Food Chem.
VL  - 355
PB  - Elsevier Sci Ltd
PY  - 2021
SN  - 0308-8146
ER  - 

TY  - JOUR
AB  - SO2 reaction with electrophilic species present in wine, including in particular carbonyl compounds, is responsible for the reduction of its protective effect during wine aging. In the present study, direct 1H NMR profiling was used to monitor the reactivity of SO2 with acetaldehyde under wine-like oxidation conditions. The dissociation of acetaldehyde bound SO2 was evidenced suggesting that released free SO2 can further act as an antioxidant. EPR and DPPH assays showed an increasing antioxidant capacity of wine with the increase in the concentration of acetaldehyde sulfonate. The presence of acetaldehyde sulfonate in wines was correlated with the overall antioxidant activity of wines. The first evidence of acetaldehyde bound SO2 dissociation provides a completely new representation of the long-term protection efficiency of SO2 during bottle aging.
AU  - Tachtalidou, S.*
AU  - Sok, N.*
AU  - Denat, F.*
AU  - Noret, L.*
AU  - Schmitt-Kopplin, P.
AU  - Nikolantonaki, M.*
AU  - Gougeon, R.D.*
C1  - 63718
C2  - 51748
CY  - The Boulevard, Langford Lane, Kidlington, Oxford Ox5 1gb, Oxon, England
TI  - Direct NMR evidence for the dissociation of sulfur-dioxide-bound acetaldehyde under acidic conditions: Impact on wines oxidative stability.
JO  - Food Chem.
VL  - 373
PB  - Elsevier Sci Ltd
PY  - 2021
SN  - 0308-8146
ER  - 

TY  - JOUR
AB  - Maintaining wine oxidative stability during barrel ageing and shelf life storage remains a challenge. This study evaluated the antioxidant activities of soluble extracts from seven enological yeast derivatives (YDs) with increased glutathione (GSH) enrichment. YDs enriched in GSH appeared on average 3.3 times more efficient at quenching radical species than YDs not enriched in GSH. The lack of correlation (Spearman correlation rho = 0.46) between the GSH concentration released from YDs and their radical scavenging activity shed light on other non-GSH compounds present. After 4-methyl-1,2-benzoquinone derivatization, UHPLC-Q-ToF MS analyses specifically identified 52 nucleophiles potentially representing an extensive molecular nucleophilic fingerprint of YDs. The comparative analysis of YD chemical oxidation conditions revealed that the nucleophilic molecular fingerprint of the YD was strongly correlated to its antiradical activity. The proposed strategy shows that nucleophiles co-accumulated with GSH during the enrichment of YDs are responsible for their antioxidant activities.
AU  - Bahut, F.*
AU  - Romanet, R.*
AU  - Sieczkowski, N.*
AU  - Schmitt-Kopplin, P.
AU  - Nikolantonaki, M.*
AU  - Gougeon, R.D.*
C1  - 59069
C2  - 48516
CY  - The Boulevard, Langford Lane, Kidlington, Oxford Ox5 1gb, Oxon, England
TI  - Antioxidant activity from inactivated yeast: Expanding knowledge beyond the glutathione-related oxidative stability of wine.
JO  - Food Chem.
VL  - 325
PB  - Elsevier Sci Ltd
PY  - 2020
SN  - 0308-8146
ER  - 

TY  - JOUR
AB  - Understanding the chemical composition of whisky and the impact of each step in the manufacturing process provides a basis for responding to the challenges of producing high quality spirits. In this study, the objective was to discriminate whiskies according to their geographical origin and authenticate the maturation time in cask based on the non-volatile profiles. The combination of FT-ICR-MS and chemometrics allowed the distinction of whiskies from four geographical origins in Scotland (Highlands, Lowlands, Speyside and Islay). Statistical modeling was also used to discriminate whiskies according to the maturation time in cask and reveal chemical markers associated with the ageing regardless of the origin or the production process. Interestingly, the flow of transfer of compounds from wood barrels to distillates is not constant and homogeneous over the maturation time. The largest transfer of compounds from the barrel to the whisky was observed around twelve years of maturation.
AU  - Roullier-Gall, C.*
AU  - Signoret, J.*
AU  - Coelho, C.*
AU  - Hemmler, D.
AU  - Kajdan, M.*
AU  - Lucio, M.
AU  - Schäfer, B.*
AU  - Gougeon, R.D.*
AU  - Schmitt-Kopplin, P.
C1  - 58889
C2  - 48639
CY  - The Boulevard, Langford Lane, Kidlington, Oxford Ox5 1gb, Oxon, England
TI  - Influence of regionality and maturation time on the chemical fingerprint of whisky.
JO  - Food Chem.
VL  - 323
PB  - Elsevier Sci Ltd
PY  - 2020
SN  - 0308-8146
ER  - 

TY  - JOUR
AB  - Oxidation of wine upon bottle ageing is a crucial matter of concern for the qualitative long-term storage of white wines. However, understanding the various molecular mechanisms potentially involved, which can impact the wine composition, requires that top-down analytical strategies are implemented. Here, we report the analysis of bottle aged Chardonnay wines made from the same must, but differing by the amount of SO2 initially added to the must at pressing (0 and 8 g.h L-1). Metabolomics fingerprints obtained from electrochemical simulation of oxidative reactions were obtained by coupling of either on-line or off-line electrochemical oxidation to FT-ICRMS detection. We reveal that, whatever the electrochemical DC voltage is, wines with initial SO2 addition displayed molecular fingerprints, which remained more similar to the non-oxidized wine without initial SO2 addition. We further show that a diversity of sulfur-containing compounds appeared to be the most sensitive to oxidation, whereas nitrogen-containing compounds were mostly formed.
AU  - Roullier-Gall, C.
AU  - Kanawati, B.
AU  - Hemmler, D.
AU  - Druschel, G.K.*
AU  - Gougeon, R.D.*
AU  - Schmitt-Kopplin, P.
C1  - 55539
C2  - 46319
CY  - The Boulevard, Langford Lane, Kidlington, Oxford Ox5 1gb, Oxon, England
SP  - 64-70
TI  - Electrochemical triggering of the Chardonnay wine metabolome.
JO  - Food Chem.
VL  - 286
PB  - Elsevier Sci Ltd
PY  - 2019
SN  - 0308-8146
ER  - 

TY  - JOUR
AB  - Sterilised food products undergo chemical changes during processing that ultimately determine the product quality. To provide detailed information on the chemistry of each stage of a pet-food sterilisation process, a laboratory-scale system was developed, which allowed sampling under the high temperatures and pressures associated with sterilisation. Products from the laboratory-scale system were representative of the factory process. Sample extracts were analysed by Fourier Transform-Ion Cyclotron Resonance-Mass Spectrometry (FT-ICR-MS), which delivered the molecular formulae and ion intensities of the compounds present. Data were examined to determine the coverage of this method, the degree of chemical change occurring during pet food thermal processing, and the level of identification possible with FT-ICR-MS. Data visualisation and statistical analysis identifi ed significant chemical changes in pet food as a result of processing, and allowed tentative identification of the compounds involved. Insights generated using FT-ICR-MS analysis can be confirmed and further explored using conventional, targeted analyses.
AU  - Marshall, J.W.*
AU  - Schmitt-Kopplin, P.
AU  - Schuetz, N.*
AU  - Moritz, F.
AU  - Roullier-Gall, C.
AU  - Uhl, J.
AU  - Colyer, A.*
AU  - Jones, L.L.*
AU  - Rychlik, M.*
AU  - Taylor, A.J.*
C1  - 51982
C2  - 43610
CY  - Oxford
SP  - 316-322
TI  - Monitoring chemical changes during food sterilisation using ultrahigh resolution mass spectrometry.
JO  - Food Chem.
VL  - 242
PB  - Elsevier Sci Ltd
PY  - 2017
SN  - 0308-8146
ER  - 

TY  - JOUR
AB  - The present study deals with the evaluation of antidiabetic activities of Fagioli di Sarconi beans (Phaseolus vulgaris), including 21 ecotypes protected by the European Union with the mark PGI (i.e., Protected Geographical Indication), and cultivated in Basilicata (southern Italy). For this purpose, α-glucosidase and α-amylase assays were assessed; among all bean ecotypes, the tight green seed colour of Verdolino extracts exhibited the highest α-glucosidase and α-amylase inhibitory activity with IC50 = 1.1 ± 0.1 μg/ml and IC50 = 19.3 ± 1.1 μg/ml, respectively. Phytochemical compound screening of all Fagioli di Sarconi beans performed by flow injection-electrospray ionization-ultrahigh resolution mass spectrometry (uHRMS) and based on the calculation of elemental formulas from accurate m/z values, was helpful to annotate specific compounds, such as alkaloids, saponins, flavonoids, and terpenoids, which are most likely responsible for their biological activity.
AU  - Pascale, R.*
AU  - Cataldi, T.R.I.*
AU  - Bianco, G.*
AU  - Schmitt-Kopplin, P.
AU  - Bosco, F.*
AU  - Vignola, L.*
AU  - Uhl, J.
AU  - Lucio, M.
AU  - Milella, L.*
C1  - 51969
C2  - 43609
CY  - Oxford
SP  - 497-504
TI  - Mass spectrometry-based phytochemical screening for hypoglycemic activity of Fagioli di Sarconi beans (Phaseolus vulgaris L.).
JO  - Food Chem.
VL  - 242
PB  - Elsevier Sci Ltd
PY  - 2017
SN  - 0308-8146
ER  - 

TY  - JOUR
AB  - In a context of societal concern about food preservation, the reduction of sulfite input plays a major role in the wine industry. To improve the understanding of the chemistry involved in the SO2 protection, a series of bottle aged Chardonnay wines made from the same must, but with different concentrations of SO2 added at pressing were analyzed by ultrahigh resolution mass spectrometry (FT-ICR-MS) and excitation emission matrix fluorescence (EEMF). Metabolic fingerprints from FT-ICR-MS data could discriminate wines according to the added concentration to the must but they also revealed chemistry-related differences according to the type of stopper, providing a wine metabolomics picture of the impact of distinct stopping strategies. Spearman rank correlation was applied to link the statistically modeled EEMF components (parallel factor analysis (PARAFAC)) and the exact mass information from FT-ICR-MS, and thus revealing the extent of sulfur-containing compounds which could show some correlation with fluorescence fingerprints.
AU  - Roullier-Gall, C.
AU  - Hemmler, D.
AU  - Gonsior, M.*
AU  - Li, Y.
AU  - Nikolantonaki, M.*
AU  - Aron, A.*
AU  - Coelho, C.*
AU  - Gougeon, R.D.*
AU  - Schmitt-Kopplin, P.
C1  - 51241
C2  - 43065
CY  - Oxford
SP  - 106-113
TI  - Sulfites and the wine metabolome.
JO  - Food Chem.
VL  - 237
PB  - Elsevier Sci Ltd
PY  - 2017
SN  - 0308-8146
ER  - 

TY  - JOUR
AB  - The oxygenation of Champagne wine after 4 and 6 years of aging on lees in bottle was investigated by FTICR-MS and UPLC-Q-TOF-MS. Three levels of permeability were considered for the stoppers, ranging from 0.2 to 1.8 mg/L/year of oxygen transfer rate. Our results confirmed a good repeatability of ultra-high resolution FTICR-MS, both in terms of m/z and coefficient of variation of peak intensities among biological replicates. Vintages appeared to be the most discriminated features, and metabolite annotations suggested that the oldest wines (2006) were characterized by a higher sensitivity towards oxygenation. Within each vintage, the oxygenation mechanisms appeared to be different for low and high ingresses of oxygen, in agreement with the hormesis character of wine oxygenation. In the particular case of single variety wines and for a given level of stopper permeability, our results also showed that variety discrimination could be easily achieved among wines.
AU  - Roullier-Gall, C.
AU  - Witting, M.
AU  - Moritz, F.
AU  - Gil, R.B.
AU  - Goffette, D.*
AU  - Valade, M.*
AU  - Schmitt-Kopplin, P.
AU  - Gougeon, R.D.*
C1  - 47966
C2  - 39824
CY  - Oxford
SP  - 207-215
TI  - Natural oxygenation of Champagne wine during ageing on lees: A metabolomics picture of hormesis.
JO  - Food Chem.
VL  - 203
PB  - Elsevier Sci Ltd
PY  - 2016
SN  - 0308-8146
ER  - 

TY  - JOUR
AB  - This study aimed at assessing the ability of high resolution Fourier Transform Ion Cyclotron Resonance - Mass Spectrometry (FTICR-MS) to differentiate grapes and corresponding wines from distinct vineyards managed by a same producer, according to complex chemical fingerprints. Grape extracts (at harvest) and corresponding wines from four different vineyards, sampled immediately after the alcoholic fermentation over three successive vintages, were analysed by FTICR-MS. Thousands of metabolites that are specific to a given vintage, or a given class (wine, skin or must) could be revealed, thus emphasising a strong vintage effect. The same wines were reanalyzed after a few years in bottle. Within the frame of this study, FTICR-MS along with multivariate statistical analyses could reveal significant terroir-discriminant families of metabolites from geographically close - though distinct - vineyards, but only after a few years of bottle ageing. It is supposed that the chemical composition of a wine holds memories of various environmental factors that have impacted its metabolic baggage at the moment of its elaboration. For the first time, such preliminary results indicate that non-targeted experiments can reveal such memories through terroir-related metabolic signatures of wines on a regional-scale that can potentially be as small as the countless "climats" of Burgundy.
AU  - Roullier-Gall, C.
AU  - Boutegrabet, L.*
AU  - Gougeon, R.D.*
AU  - Schmitt-Kopplin, P.
C1  - 29157
C2  - 30887
CY  - Oxford
SP  - 100-107
TI  - A grape and wine chemodiversity comparison of different appellations in Burgundy: Vintage vs terroir effects.
JO  - Food Chem.
VL  - 152
PB  - Elsevier Sci Ltd
PY  - 2014
SN  - 0308-8146
ER  - 

TY  - JOUR
AB  - A method based on ultrasonic extraction and purification by solid phase extraction followed by LC-MS/MS and GC-MS analysis was developed for the determination of genistein, genistin, iprodione, vinclozolin and procymidone in infant powdered formulas. The method was tested for different formulations: milk, soy and hypoallergenic, and was applied to European pooled samples. Spike recoveries ranged from 53.1% to 91.5% and the relative standard deviation values for repeatability ranged from 9.6% to 17.7%, except for iprodione in milk formula (22.3%). None of the fungicides were found in the European pooled formulae, while genistein was found at 9.7μg/g in soy formula and the concentration of genistin, its β-glycosylated form, was respectively 31.4ng/g and 476ng/g in milk and soy formula.
AU  - Maggioni, S.*
AU  - Bagnati, R.*
AU  - Pandelova, M.
AU  - Schramm, K.-W.
AU  - Benfenati, E.*
C1  - 10682
C2  - 30330
SP  - 116-119
TI  - Genistein and dicarboximide fungicides in infant formulae from the EU market.
JO  - Food Chem.
VL  - 136
IS  - 1
PB  - Elsevier
PY  - 2013
SN  - 0308-8146
ER  - 

TY  - JOUR
AB  - Mariculture activity has increased its production along the Atlantic Coast of Brazil over the last years. This protein source for human consumption may also represent risks due to the exposure to bioaccumulated contaminants in the tissues of organisms reared in polluted shallow waters. This study evaluated the bioaccumulation of pesticides and dioxin-like compounds in two commercial marine bivalve species reared at different sites along the Rio de Janeiro State coast (SE-Brazil). We observed distinct contamination profiles in bivalve tissues reared at each sampling site, which may be related to human activities historically developed in those areas. A pronounced tendency for higher contamination levels in animals sampled in the last month of winter (September) is discussed as being likely due to environmental issues, rather than biological factors. Based on Minimal Risk Level. Maximum Residue, Acceptable Daily Intake and Toxic Equivalent, bivalves are classified as safe for human consumption.
AU  - Galvao, P.
AU  - Henkelmann, B.
AU  - Longo, R.*
AU  - Lailson-Brito, J.*
AU  - Torres, J.P.M.*
AU  - Schramm, K.-W.
AU  - Malm, O.*
C1  - 8184
C2  - 30013
SP  - 2040-2048
TI  - Distinct bioaccumulation profile of pesticides and dioxin-like compounds by mollusk bivalves reared in polluted and unpolluted tropical bays: Consumption risk and seasonal effect.
JO  - Food Chem.
VL  - 134
IS  - 4
PB  - Elsevier
PY  - 2012
SN  - 0308-8146
ER  - 

TY  - JOUR
AB  - As one of the most important animal food sources, pigs are an important model in the assessment of human exposure to persistent organic pollutants (POPs). In the present study, the distribution of the administrated polychlorodibenzo-p-dioxin/furan (PCDD/F)–polychlorinated biphenyl (PCB) mixture and polybrominated diphenyl ethers (PBDEs) in the different tissues of pigs, including liver, lung, kidney, subcutaneous fat, mesentery and muscle, for understanding the physiologically based pollutant accumulation in these tissues and their edible safety was investigated. It was found that liver had a much higher potential to accumulate PCDD/Fs and dioxin-like pollutants like PCB-126 than the other tissues, but it did not specifically concentrate PBDE congeners as compared to the other tissues. The different PCDD/F congeners and PCB-126 followed a similar distribution pattern in the different tissues; also the different PBDE congeners have the similar pattern in these tissues. The liver’s higher concentrating potency for dioxin-like pollutants may result from its detoxification function, however, it can concentrate dioxin-like pollutants but not PBDEs may suggest that it is the toxicity but not lipophilic property of these POPs dominated their accumulation in liver tissues. Also the result suggested that liver is a high-risk edible tissue for dioxin-like pollutants. In conclusion, the present study suggested that physiologically based assessments are necessary for evaluating edible tissue safety in animal source foods.
AU  - Shen, H.*
AU  - Henkelmann, B.
AU  - Rambeck, W.A.*
AU  - Mayer, R.*
AU  - Wehr, U.*
AU  - Schramm, K.-W.
C1  - 7150
C2  - 29490
SP  - 1830-1835
TI  - Physiologically based persistent organic pollutant accumulation in pig tissues and their edible safety differences: An in vivo study.
JO  - Food Chem.
VL  - 132
IS  - 4
PB  - Elsevier
PY  - 2012
SN  - 0308-8146
ER  -