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Systems chemical analytics: introduction to the challenges of chemical complexity analysis.

Schmitt-Kopplin P, Hemmler D, Moritz F, Gougeon RD, Lucio M, Meringer M, Müller C, Harir M, Hertkorn N.

Faraday Discuss. 2019 Jul 18. doi: 10.1039/c9fd00078j. [Epub ahead of print]


Sunlight selectively modifies Maillard reaction products in a wide array of chemical reactions.

Hemmler D, Gonsior M, Powers LC, Marshall JW, Rychlik M, Taylor AJ, Schmitt-Kopplin P.

Chemistry. 2019 Jul 17. doi: 10.1002/chem.201902804. [Epub ahead of print]


Chemical messages from an ancient buried bottle: metabolomics for wine archeochemistry.

Roullier-Gall C, Heinzmann SS, Garcia JP, Schmitt-Kopplin P, Gougeon RD.

NPJ Sci Food. 2017 Oct 30;1:1. doi: 10.1038/s41538-017-0001-5. eCollection 2017.


Metabolic diversity conveyed by the process leading to glutathione accumulation in inactivated dry yeast: A synthetic media study.

Bahut F, Liu Y, Romanet R, Coelho C, Sieczkowski N, Alexandre H, Schmitt-Kopplin P, Nikolantonaki M, Gougeon RD.

Food Res Int. 2019 Sep;123:762-770. doi: 10.1016/j.foodres.2019.06.008. Epub 2019 Jun 7.


Impact of Oak Wood Barrel Tannin Potential and Toasting on White Wine Antioxidant Stability.

Nikolantonaki M, Daoud S, Noret L, Coelho C, Badet-Murat ML, Schmitt-Kopplin P, Gougeon RD.

J Agric Food Chem. 2019 Jul 16. doi: 10.1021/acs.jafc.9b00517. [Epub ahead of print]


Milk-Derived Amadori Products in Feces of Formula-Fed Infants.

Sillner N, Walker A, Hemmler D, Bazanella M, Heinzmann SS, Haller D, Schmitt-Kopplin P.

J Agric Food Chem. 2019 Jul 17;67(28):8061-8069. doi: 10.1021/acs.jafc.9b01889. Epub 2019 Jul 2.


Microbial transformation of virus-induced dissolved organic matter from picocyanobacteria: coupling of bacterial diversity and DOM chemodiversity.

Zhao Z, Gonsior M, Schmitt-Kopplin P, Zhan Y, Zhang R, Jiao N, Chen F.

ISME J. 2019 Jun 21. doi: 10.1038/s41396-019-0449-1. [Epub ahead of print]


Evolutionary Steps in the Analytics of Primordial Metabolic Evolution.

Geisberger T, Diederich P, Steiner T, Eisenreich W, Schmitt-Kopplin P, Huber C.

Life (Basel). 2019 Jun 18;9(2). pii: E50. doi: 10.3390/life9020050. Review.


Influence of cell-cell contact between L. thermotolerans and S. cerevisiae on yeast interactions and the exo-metabolome.

Petitgonnet C, Klein GL, Roullier-Gall C, Schmitt-Kopplin P, Quintanilla-Casas B, Vichi S, Julien-David D, Alexandre H.

Food Microbiol. 2019 Oct;83:122-133. doi: 10.1016/ Epub 2019 May 17.


Formation of Brominated Organic Compounds and Molecular Transformations in Dissolved Organic Matter (DOM) after Ballast Water Treatment with Sodium Dichloroisocyanurate Dihydrate (DICD).

Ziegler G, Gonsior M, Fisher DJ, Schmitt-Kopplin P, Tamburri MN.

Environ Sci Technol. 2019 Jul 16;53(14):8006-8016. doi: 10.1021/acs.est.9b01064. Epub 2019 Jun 26.


Profiling Murchison Soluble Organic Matter for New Organic Compounds with APPI- and ESI-FT-ICR MS.

Hertzog J, Naraoka H, Schmitt-Kopplin P.

Life (Basel). 2019 Jun 6;9(2). pii: E48. doi: 10.3390/life9020048.


Author Correction: The discovery of Lake Hephaestus, the youngest athalassohaline deep-sea formation on Earth.

La Cono V, Bortoluzzi G, Messina E, La Spada G, Smedile F, Giuliano L, Borghini M, Stumpp C, Schmitt-Kopplin P, Harir M, O'Neill WK, Hallsworth JE, Yakimov M.

Sci Rep. 2019 May 24;9(1):8031. doi: 10.1038/s41598-019-44367-0.


Environmental and Agricultural Relevance of Humic Fractions Extracted by Alkali from Soils and Natural Waters.

Olk DC, Bloom PR, Perdue EM, McKnight DM, Chen Y, Farenhorst A, Senesi N, Chin YP, Schmitt-Kopplin P, Hertkorn N, Harir M.

J Environ Qual. 2019 Mar;48(2):217-232. doi: 10.2134/jeq2019.02.0041.


Occurrence and distribution of UV-filters and other anthropogenic contaminants in coastal surface water, sediment, and coral tissue from Hawaii.

Mitchelmore CL, He K, Gonsior M, Hain E, Heyes A, Clark C, Younger R, Schmitt-Kopplin P, Feerick A, Conway A, Blaney L.

Sci Total Environ. 2019 Jun 20;670:398-410. doi: 10.1016/j.scitotenv.2019.03.034. Epub 2019 Mar 13.


The chemodiversity of algal dissolved organic matter from lysed Microcystis aeruginosa cells and its ability to form disinfection by-products during chlorination.

Gonsior M, Powers LC, Williams E, Place A, Chen F, Ruf A, Hertkorn N, Schmitt-Kopplin P.

Water Res. 2019 May 15;155:300-309. doi: 10.1016/j.watres.2019.02.030. Epub 2019 Feb 27.


Electrochemical triggering of the Chardonnay wine metabolome.

Roullier-Gall C, Kanawati B, Hemmler D, Druschel GK, Gougeon RD, Schmitt-Kopplin P.

Food Chem. 2019 Jul 15;286:64-70. doi: 10.1016/j.foodchem.2019.01.149. Epub 2019 Jan 30.


Synbiotic-driven improvement of metabolic disturbances is associated with changes in the gut microbiome in diet-induced obese mice.

Ke X, Walker A, Haange SB, Lagkouvardos I, Liu Y, Schmitt-Kopplin P, von Bergen M, Jehmlich N, He X, Clavel T, Cheung PCK.

Mol Metab. 2019 Apr;22:96-109. doi: 10.1016/j.molmet.2019.01.012. Epub 2019 Feb 5.


Development and application of a HILIC UHPLC-MS method for polar fecal metabolome profiling.

Sillner N, Walker A, Harrieder EM, Schmitt-Kopplin P, Witting M.

J Chromatogr B Analyt Technol Biomed Life Sci. 2019 Mar 1;1109:142-148. doi: 10.1016/j.jchromb.2019.01.016. Epub 2019 Feb 4.


The discovery of Lake Hephaestus, the youngest athalassohaline deep-sea formation on Earth.

La Cono V, Bortoluzzi G, Messina E, La Spada G, Smedile F, Giuliano L, Borghini M, Stumpp C, Schmitt-Kopplin P, Harir M, O'Neill WK, Hallsworth JE, Yakimov M.

Sci Rep. 2019 Feb 8;9(1):1679. doi: 10.1038/s41598-018-38444-z. Erratum in: Sci Rep. 2019 May 24;9(1):8031.


Mass Difference Maps and Their Application for the Recalibration of Mass Spectrometric Data in Nontargeted Metabolomics.

Smirnov KS, Forcisi S, Moritz F, Lucio M, Schmitt-Kopplin P.

Anal Chem. 2019 Mar 5;91(5):3350-3358. doi: 10.1021/acs.analchem.8b04555. Epub 2019 Feb 15.


Metabolomic investigations in cerebrospinal fluid of Parkinson's disease.

Willkommen D, Lucio M, Moritz F, Forcisi S, Kanawati B, Smirnov KS, Schroeter M, Sigaroudi A, Schmitt-Kopplin P, Michalke B.

PLoS One. 2018 Dec 10;13(12):e0208752. doi: 10.1371/journal.pone.0208752. eCollection 2018.


The Molecular Fingerprint of Fluorescent Natural Organic Matter Offers Insight into Biogeochemical Sources and Diagenetic State.

Wünsch UJ, Acar E, Koch BP, Murphy KR, Schmitt-Kopplin P, Stedmon CA.

Anal Chem. 2018 Dec 18;90(24):14188-14197. doi: 10.1021/acs.analchem.8b02863. Epub 2018 Dec 3.


Insights into the Chemistry of Non-Enzymatic Browning Reactions in Different Ribose-Amino Acid Model Systems.

Hemmler D, Roullier-Gall C, Marshall JW, Rychlik M, Taylor AJ, Schmitt-Kopplin P.

Sci Rep. 2018 Nov 15;8(1):16879. doi: 10.1038/s41598-018-34335-5.


Microbiome-Triggered Transformations of Trace Organic Chemicals in the Presence of Effluent Organic Matter in Managed Aquifer Recharge (MAR) Systems.

Hellauer K, Uhl J, Lucio M, Schmitt-Kopplin P, Wibberg D, Hübner U, Drewes JE.

Environ Sci Technol. 2018 Dec 18;52(24):14342-14351. doi: 10.1021/acs.est.8b04559. Epub 2018 Nov 26.


Coral metabolite gradients affect microbial community structures and act as a disease cue.

Ochsenkühn MA, Schmitt-Kopplin P, Harir M, Amin SA.

Commun Biol. 2018 Nov 5;1:184. doi: 10.1038/s42003-018-0189-1. eCollection 2018.


Organic sulfur fingerprint indicates continued injection fluid signature 10 months after hydraulic fracturing.

Luek JL, Harir M, Schmitt-Kopplin P, Mouser PJ, Gonsior M.

Environ Sci Process Impacts. 2019 Feb 21;21(2):206-213. doi: 10.1039/c8em00331a.


Yellowstone Hot Springs are Organic Chemodiversity Hot Spots.

Gonsior M, Hertkorn N, Hinman N, Dvorski SE, Harir M, Cooper WJ, Schmitt-Kopplin P.

Sci Rep. 2018 Sep 20;8(1):14155. doi: 10.1038/s41598-018-32593-x.


Chronic d-serine supplementation impairs insulin secretion.

Suwandhi L, Hausmann S, Braun A, Gruber T, Heinzmann SS, Gálvez EJC, Buck A, Legutko B, Israel A, Feuchtinger A, Haythorne E, Staiger H, Heni M, Häring HU, Schmitt-Kopplin P, Walch A, Cáceres CG, Tschöp MH, Rutter GA, Strowig T, Elsner M, Ussar S.

Mol Metab. 2018 Oct;16:191-202. doi: 10.1016/j.molmet.2018.07.002. Epub 2018 Jul 25.


Short-Term Exposure to Nitrogen Dioxide Provides Basal Pathogen Resistance.

Mayer D, Mithöfer A, Glawischnig E, Georgii E, Ghirardo A, Kanawati B, Schmitt-Kopplin P, Schnitzler JP, Durner J, Gaupels F.

Plant Physiol. 2018 Sep;178(1):468-487. doi: 10.1104/pp.18.00704. Epub 2018 Aug 3.


Pharmacometabolic response to pirfenidone in pulmonary fibrosis detected by MALDI-FTICR-MSI.

Sun N, Fernandez IE, Wei M, Witting M, Aichler M, Feuchtinger A, Burgstaller G, Verleden SE, Schmitt-Kopplin P, Eickelberg O, Walch A.

Eur Respir J. 2018 Sep 15;52(3). pii: 1702314. doi: 10.1183/13993003.02314-2017. Print 2018 Sep.


Metabotype variation in a field population of tansy plants influences aphid host selection.

Clancy MV, Zytynska SE, Moritz F, Witting M, Schmitt-Kopplin P, Weisser WW, Schnitzler JP.

Plant Cell Environ. 2018 Dec;41(12):2791-2805. doi: 10.1111/pce.13407. Epub 2018 Aug 17.


Magnetic molecularly imprinted polymer prepared by microwave heating for confirmatory determination of chloramphenicol in chicken feed using high-performance liquid chromatography-tandem mass spectrometry.

Kunsa-Ngiem S, Sutthivaiyakit P, Lowmunkhong P, Harir M, Schmitt-Kopplin P, Sutthivaiyakit S.

J Environ Sci Health B. 2018;53(11):738-745. doi: 10.1080/03601234.2018.1480161. Epub 2018 Jul 17. Erratum in: J Environ Sci Health B. 2019;54(1):76.


Dietary non-fermentable fiber prevents autoimmune neurological disease by changing gut metabolic and immune status.

Berer K, Martínez I, Walker A, Kunkel B, Schmitt-Kopplin P, Walter J, Krishnamoorthy G.

Sci Rep. 2018 Jul 11;8(1):10431. doi: 10.1038/s41598-018-28839-3.


Characterisation of dissolved organic matter using Fourier-transform ion cyclotron resonance mass spectrometry: Type-specific unique signatures and implications for reactivity.

Niu XZ, Harir M, Schmitt-Kopplin P, Croué JP.

Sci Total Environ. 2018 Dec 10;644:68-76. doi: 10.1016/j.scitotenv.2018.06.351. Epub 2018 Jul 4.


Impact of Glutathione on Wines Oxidative Stability: A Combined Sensory and Metabolomic Study.

Nikolantonaki M, Julien P, Coelho C, Roullier-Gall C, Ballester J, Schmitt-Kopplin P, Gougeon RD.

Front Chem. 2018 Jun 8;6:182. doi: 10.3389/fchem.2018.00182. eCollection 2018.


Data-Driven Astrochemistry: One Step Further within the Origin of Life Puzzle.

Ruf A, d'Hendecourt LLS, Schmitt-Kopplin P.

Life (Basel). 2018 Jun 1;8(2). pii: E18. doi: 10.3390/life8020018. Review.


Do dihydroxymagnesium carboxylates form Grignard-type reagents? A theoretical investigation on decarboxylative fragmentation.

Ruf A, Kanawati B, Schmitt-Kopplin P.

J Mol Model. 2018 Mar 27;24(4):106. doi: 10.1007/s00894-018-3639-2.


Tandem HILIC-RP liquid chromatography for increased polarity coverage in food analysis.

Hemmler D, Heinzmann SS, Wöhr K, Schmitt-Kopplin P, Witting M.

Electrophoresis. 2018 Jul;39(13):1645-1653. doi: 10.1002/elps.201800038. Epub 2018 Apr 24.


Increased urinary osmolyte excretion indicates chronic kidney disease severity and progression rate.

Gil RB, Ortiz A, Sanchez-Niño MD, Markoska K, Schepers E, Vanholder R, Glorieux G, Schmitt-Kopplin P, Heinzmann SS.

Nephrol Dial Transplant. 2018 Dec 1;33(12):2156-2164. doi: 10.1093/ndt/gfy020.


Metformin impacts cecal bile acid profiles in mice.

Sillner N, Walker A, Koch W, Witting M, Schmitt-Kopplin P.

J Chromatogr B Analyt Technol Biomed Life Sci. 2018 Apr 15;1083:35-43. doi: 10.1016/j.jchromb.2018.02.029. Epub 2018 Feb 25.


Usage of FT-ICR-MS Metabolomics for Characterizing the Chemical Signatures of Barrel-Aged Whisky.

Roullier-Gall C, Signoret J, Hemmler D, Witting MA, Kanawati B, Schäfer B, Gougeon RD, Schmitt-Kopplin P.

Front Chem. 2018 Feb 22;6:29. doi: 10.3389/fchem.2018.00029. eCollection 2018.


Temporal dynamics of halogenated organic compounds in Marcellus Shale flowback.

Luek JL, Harir M, Schmitt-Kopplin P, Mouser PJ, Gonsior M.

Water Res. 2018 Jun 1;136:200-206. doi: 10.1016/j.watres.2018.02.055. Epub 2018 Mar 2.


Transitory microbial habitat in the hyperarid Atacama Desert.

Schulze-Makuch D, Wagner D, Kounaves SP, Mangelsdorf K, Devine KG, de Vera JP, Schmitt-Kopplin P, Grossart HP, Parro V, Kaupenjohann M, Galy A, Schneider B, Airo A, Frösler J, Davila AF, Arens FL, Cáceres L, Cornejo FS, Carrizo D, Dartnell L, DiRuggiero J, Flury M, Ganzert L, Gessner MO, Grathwohl P, Guan L, Heinz J, Hess M, Keppler F, Maus D, McKay CP, Meckenstock RU, Montgomery W, Oberlin EA, Probst AJ, Sáenz JS, Sattler T, Schirmack J, Sephton MA, Schloter M, Uhl J, Valenzuela B, Vestergaard G, Wörmer L, Zamorano P.

Proc Natl Acad Sci U S A. 2018 Mar 13;115(11):2670-2675. doi: 10.1073/pnas.1714341115. Epub 2018 Feb 26.


Species fractionation in a case-control study concerning Parkinson's disease: Cu-amino acids discriminate CSF of PD from controls.

Willkommen D, Lucio M, Schmitt-Kopplin P, Gazzaz M, Schroeter M, Sigaroudi A, Michalke B.

J Trace Elem Med Biol. 2018 Sep;49:164-170. doi: 10.1016/j.jtemb.2018.01.005. Epub 2018 Feb 20.


Arctic, Antarctic, and temperate green algae Zygnema spp. under UV-B stress: vegetative cells perform better than pre-akinetes.

Holzinger A, Albert A, Aigner S, Uhl J, Schmitt-Kopplin P, Trumhová K, Pichrtová M.

Protoplasma. 2018 Jul;255(4):1239-1252. doi: 10.1007/s00709-018-1225-1. Epub 2018 Feb 22.


Mycorrhiza-Triggered Transcriptomic and Metabolomic Networks Impinge on Herbivore Fitness.

Kaling M, Schmidt A, Moritz F, Rosenkranz M, Witting M, Kasper K, Janz D, Schmitt-Kopplin P, Schnitzler JP, Polle A.

Plant Physiol. 2018 Apr;176(4):2639-2656. doi: 10.1104/pp.17.01810. Epub 2018 Feb 8.


Determination of soyasaponins in Fagioli di Sarconi beans (Phaseolus vulgaris L.) by LC-ESI-FTICR-MS and evaluation of their hypoglycemic activity.

Bianco G, Pascale R, Carbone CF, Acquavia MA, Cataldi TRI, Schmitt-Kopplin P, Buchicchio A, Russo D, Milella L.

Anal Bioanal Chem. 2018 Feb;410(5):1561-1569. doi: 10.1007/s00216-017-0806-8. Epub 2017 Dec 21.


Growth of Chlamydia pneumoniae Is Enhanced in Cells with Impaired Mitochondrial Function.

Käding N, Kaufhold I, Müller C, Szaszák M, Shima K, Weinmaier T, Lomas R, Conesa A, Schmitt-Kopplin P, Rattei T, Rupp J.

Front Cell Infect Microbiol. 2017 Dec 5;7:499. doi: 10.3389/fcimb.2017.00499. eCollection 2017.


Extensive processing of sediment pore water dissolved organic matter during anoxic incubation as observed by high-field mass spectrometry (FTICR-MS).

Valle J, Gonsior M, Harir M, Enrich-Prast A, Schmitt-Kopplin P, Bastviken D, Conrad R, Hertkorn N.

Water Res. 2018 Feb 1;129:252-263. doi: 10.1016/j.watres.2017.11.015. Epub 2017 Nov 7.


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