TY  - BOOK
AB  - Various non-targeted approaches have already shed light on the thousands of compounds that are present at various concentrations in grape and wine. Among them, direct injection Ion Cyclotron Resonance Fourier Transform Mass Spectrometry (FTICR-MS) undoubtedly provides the most comprehensive chemical fingerprints, based on unrivalled resolution on mass measurement, but limited to structural assumptions. Here, we show that the combination of FTICR-MS and Ultra-Performance Liquid Chromatography Mass Spectrometry (UPLC-QTOF-MS), which increases the scope of detectable unknown metabolites and allows the separation between isomers, provides an unprecedented synoptic characterization of the chemical complexity of wines, where results obtained with one platform can directly be validated with data from the other. To that respect, wine ageing appears to be particularly interesting when related to the oeno-diagenesis processes that operate in bottle, and which depend on the actual initial composition of the wine. Applied to Pinot noir red wines from three different appellations in Burgundy, and over three vintages (1979, 1989, 1999), this approach revealed that the ageing chemistry is fundamentally driven by the metabolic baggage at bottling, characterized here by thousands of compounds from various chemical families including carbohydrates, amino acids, or polyphenols, but with a remarkably high distribution of nitrogen and sulfur-containing compounds.
AU  - Roullier-Gall, C.
AU  - Witting, M.
AU  - Tziotis, D.
AU  - Ruf, A.
AU  - Lucio, M.
AU  - Schmitt-Kopplin, P.
AU  - Gougeon, R.D.*
C1  - 47518
C2  - 40638
CY  - Washington, DC
SP  - 13-27
TI  - Combined nontargeted analytical methodologies for the characterization of the chemical evolution of bottled wines.
JO  - ACS Symp. Series
VL  - 1203
PB  - American Chemical Society
PY  - 2015
SN  - 0097-6156
ER  - 

TY  - BOOK
AB  - Degradation of chlorinated organic contaminants by natural and engineered reductive dechlorination reactions can occur via numerous biotic and abiotic transformation pathways giving rise to either benign or more toxic products. To assess whether dechlorination processes may lead to significant detoxification (a) the thermodynamic feasibility of a reaction, (b) rates of transformation, and (c) product formation routes need to be understood. To this end, fundamental knowledge of chlorohydrocarbon (CHC) reaction mechanisms is essential. We review insight from reaction thermodynamics, structure-reactivity relationships, and applications of radical and carbene traps, as well as of synthetic probe molecules. We summarize the state-of-knowledge about intermediates and reductive dechlorination pathways of vicinal and geminal haloalkanes, as well as of chlorinated ethenes. Transformation conditions are identified under which problematic products may be avoided. In an outlook, we discuss the potential of stable carbon and chlorine isotope fractionation to identify initial transformation mechanisms, competing transformation pathways, and common branching points.
AU  - Elsner, M.
AU  - Hofstetter, T.B.*
A2  - Tratnyek, P.G.* ; Grundl, T.J.* ; Haderlein, S.B.*
C1  - 6055
C2  - 29091
CY  - Washington, DC
SP  - 407-439
TI  - Current perspectives on the mechanisms of chlorohydrocarbon degradation in subsurface environments: Insight from kinetics, product formation, probe molecules, and isotope fractionation.
JO  - ACS Symp. Series
VL  - 1071
PB  - American Chemical Society
PY  - 2011
SN  - 0097-6156
ER  - 

TY  - JOUR
AB  - The metabolic composition of grapes and related wines results from a complex interplay between environmental, genetic and human factors which are not easily or possibly resolvable into their unambiguous individual contributions. Whether it is in the vineyard or in the cellar, several processes can indeed subtly modulate the characteristics of grape and wine, and these modulations often involve 'trace' amounts and interplay of metabolites within a complex matrix. As a consequence, considering wine as a complex biological system, the whole of which being more than the sum of its parts, is likely to provide deeper understanding of specificities associated with varieties and/or geographical origins and/or wine making practices. We show that non-targeted analyses of grape and wine products by ultrahigh resolution mass spectrometry can reveal snapshots of their chemodiversities, and that these chemodiversities, characterized by thousands of metabolites, precisely hold fingerprints of specific environmental parameters such as the "terroir" of a wine or even of oaks used for barrel ageing.
AU  - Gougeon, R.D.*
AU  - Lucio, M.
AU  - Boutegrabet, L.*
AU  - Peyron, D.*
AU  - Feuillat, F.*
AU  - Chassagne, D.*
AU  - Alexandre, H.*
AU  - Voilley, A.*
AU  - Cayot, P.*
AU  - Gebefügi, I.
AU  - Hertkorn, N.
AU  - Schmitt-Kopplin, P.
A2  - Ebeler, S.E.* ; Takeoka, G.R.* ; Winterhalter, P.*
C1  - 22764
C2  - 30993
SP  - 69-88
TI  - Authentication approach of the chemodiversity of grape and wine by FTICR-MS.
JO  - ACS Symp. Series
VL  - 1081
PB  - ACS Publications
PY  - 2011
SN  - 0097-6156
ER  - 

TY  - BOOK
AU  - Krämer, P.M.
AU  - Martens, D.
AU  - Kremmer, E.
AU  - Räuber, C.
AU  - Forster, S.
AU  - Stanker, L.H.*
AU  - Rauch, P.*
AU  - Shiundu, P.M.*
AU  - Mulaa, F.J.*
A2  - Kennedy, I.R.*
C1  - 6206
C2  - 24552
CY  - Washington
SP  - 186-202
TI  - Optical immunosensor and ELISA for the analysis of pyrethroids and DDT in environmental samples.
JO  - ACS Symp. Series
VL  - 966
PB  - American Chemical Society
PY  - 2007
SN  - 0097-6156
ER  - 

TY  - BOOK
AU  - Hofmann, T.*
AU  - Bors, W.
AU  - Stettmaier, K.
A2  - Morello, M.J.* ; Shahidi, F.* ; Ho, C.-T.*
C1  - 9041
C2  - 20593
CY  - Washinton, DC
SP  - 49-69
TI  - CROSSPY : A radical intermediate of melanoidin formation in roasted coffee.
JO  - ACS Symp. Series
VL  - 807
PB  - American Chemical Society
PY  - 2002
SN  - 0097-6156
ER  - 

TY  - BOOK
AU  - Sandermann, H.
AU  - Hertkorn, N.
AU  - May, R.G.
AU  - Lange, B.M.*
A2  - Hall, J.C.* ; Hoagland, R.E.* ; Zablotowicz, R.M.*
C1  - 21815
C2  - 20018
SP  - 119-128
TI  - Bound Pesticidal Residues in Crop Plants : Chemistry, Bioavailability and Toxicology.
JO  - ACS Symp. Series
VL  - 777
PY  - 2001
SN  - 0097-6156
ER  - 

TY  - BOOK
AU  - Marth, P.
AU  - Martens, D.
AU  - Schramm, K.-W.
AU  - Schmitzer, J.
AU  - Oxynos, K.
AU  - Kettrup, A.
A2  - Johnston, J.J.*
C1  - 21472
C2  - 19590
SP  - 68-81
TI  - The German Environmental Specimen Bank: Application in Trend Monitoring of Chlorinated Hydrocarbons.
JO  - ACS Symp. Series
VL  - 771
PY  - 2000
SN  - 0097-6156
ER  - 

TY  - JOUR
AB  - The aim of this work was to determine the significance of groundwater colloids in far-field radionuclide migration. To this purpose, isotopic data presented in this paper were obtained from several selected Gorleben groundwaters as part of the colloid characterisation programme. The contents of major and minor ions, light isotopes (2H, 3H, 13C, 14C, 18O and 34S), and the U/Th isotopes were measured. Radiocarbon and 13C were measured in dissolved inorganic carbon (DIC), ion the humic acid (HAcolloids) and fulvic acid (FA-solution) fractions of dissolved organic carbon (DOC). The 18O and 34S were also determined in dissolved sulphate phase. The U/Th isotope measurements were carried out on total and surface solid phases, colloid fraction (1-1000 nm particle size, HA) and solution (<1.5 nm, FA).
      	
      		The 3H data using a piston-flow model have yielded groundwater ages of less than 40a before present (BP) for a near surface groundwaters and much older ages for all other deeper organically-rich Gorleben groundwaters. The 14C content of DIC is low and probably influenced by strong dilution with mineralised fossil carbon. The resulting high 14C-model ages (up to 27 ka BP) can only be interpreted as upper limits of the true groundwater ages. The 14C content of the HA fractions is partly very low or partly below detection limit yielding very high 14C-model groundwater ages (up to >30 ka BP) whereas, some of the FA fractions contain higher 14C yielding model groundwater ages more consistent with post-glacial recharge (<12 ka BP). These groundwater ages are consistent with Holocene recharge inferred from the 2H and 18O isotope data. These differences between the HA and FA fractions are also confirmed by the U/Th isotope ratios suggesting different source/histories of the two organic carbon fractions. Thus, it is possible that the FA fraction has originated mainly from the near-surface (soil) source, while the HA fraction derives mainly from organic matter from older sediments such as lignite lenses or from a mixture of an enhanced input of organically-rich water younger than some 12 ka BP and much older lignite source.
      
      
      	 
AU  - Ivanovich, M.*
AU  - Wolf, M.
AU  - Geyer, S.
AU  - Fritz, P.*
A2  - Gaffney, J.S.*
C1  - 9339
C2  - 22854
CY  - Washington, DC
SP  - 220-243
TI  - Isotopic characterization of humic colloids and other organic and inorganic dissolved species in selected groundwaters from sand aquifers at Gorleben, Germany.
JO  - ACS Symp. Series
VL  - 651
PB  - American Chemical Society
PY  - 1996
SN  - 0097-6156
ER  -