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Proposed Guidelines for Solid Phase Extraction of Suwannee River Dissolved Organic Matter.

Analytical chemistry

Li Y, Harir M, Lucio M, Kanawati B, Smirnov K, Flerus R, Koch BP, Schmitt-Kopplin P, Hertkorn N.
PMID: 27176119
Anal Chem. 2016 Jul 05;88(13):6680-8. doi: 10.1021/acs.analchem.5b04501. Epub 2016 Jun 23.

This paper proposes improved guidelines for dissolved organic matter (DOM) isolation by solid phase extraction (SPE) with a styrene-divinylbenzene copolymer (PPL) sorbent, which has become an established method for the isolation of DOM from natural waters, because of its...

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Li Y, Harir M, Lucio M, et al. Proposed Guidelines for Solid Phase Extraction of Suwannee River Dissolved Organic Matter. Anal Chem. 2016;88(13):6680-8doi: 10.1021/acs.analchem.5b04501.
Li, Y., Harir, M., Lucio, M., Kanawati, B., Smirnov, K., Flerus, R., Koch, B. P., Schmitt-Kopplin, P., & Hertkorn, N. (2016). Proposed Guidelines for Solid Phase Extraction of Suwannee River Dissolved Organic Matter. Analytical chemistry, 88(13), 6680-8. https://doi.org/10.1021/acs.analchem.5b04501
Li, Yan, et al. "Proposed Guidelines for Solid Phase Extraction of Suwannee River Dissolved Organic Matter." Analytical chemistry vol. 88,13 (2016): 6680-8. doi: https://doi.org/10.1021/acs.analchem.5b04501
Li Y, Harir M, Lucio M, Kanawati B, Smirnov K, Flerus R, Koch BP, Schmitt-Kopplin P, Hertkorn N. Proposed Guidelines for Solid Phase Extraction of Suwannee River Dissolved Organic Matter. Anal Chem. 2016 Jul 05;88(13):6680-8. doi: 10.1021/acs.analchem.5b04501. Epub 2016 Jun 23. PMID: 27176119.
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Molecular formula assignment for dissolved organic matter (DOM) using high-field FT-ICR-MS: chemical perspective and validation of sulphur-rich organic components (CHOS) in pit lake samples.

Analytical and bioanalytical chemistry

Herzsprung P, Hertkorn N, von Tümpling W, Harir M, Friese K, Schmitt-Kopplin P.
PMID: 26883969
Anal Bioanal Chem. 2016 Apr;408(10):2461-9. doi: 10.1007/s00216-016-9341-2. Epub 2016 Feb 16.

Molecular formula assignment is one of the key challenges in processing high-field Fourier transform ion cyclotron resonance mass spectrometric (FT-ICR-MS) datasets. The number of potential solutions for an elemental formula increases exponentially with increasing molecular mass, especially when non-oxygen...

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Herzsprung P, Hertkorn N, von Tümpling W, et al. Molecular formula assignment for dissolved organic matter (DOM) using high-field FT-ICR-MS: chemical perspective and validation of sulphur-rich organic components (CHOS) in pit lake samples. Anal Bioanal Chem. 2016;408(10):2461-9doi: 10.1007/s00216-016-9341-2.
Herzsprung, P., Hertkorn, N., von Tümpling, W., Harir, M., Friese, K., & Schmitt-Kopplin, P. (2016). Molecular formula assignment for dissolved organic matter (DOM) using high-field FT-ICR-MS: chemical perspective and validation of sulphur-rich organic components (CHOS) in pit lake samples. Analytical and bioanalytical chemistry, 408(10), 2461-9. https://doi.org/10.1007/s00216-016-9341-2
Herzsprung, Peter, et al. "Molecular formula assignment for dissolved organic matter (DOM) using high-field FT-ICR-MS: chemical perspective and validation of sulphur-rich organic components (CHOS) in pit lake samples." Analytical and bioanalytical chemistry vol. 408,10 (2016): 2461-9. doi: https://doi.org/10.1007/s00216-016-9341-2
Herzsprung P, Hertkorn N, von Tümpling W, Harir M, Friese K, Schmitt-Kopplin P. Molecular formula assignment for dissolved organic matter (DOM) using high-field FT-ICR-MS: chemical perspective and validation of sulphur-rich organic components (CHOS) in pit lake samples. Anal Bioanal Chem. 2016 Apr;408(10):2461-9. doi: 10.1007/s00216-016-9341-2. Epub 2016 Feb 16. PMID: 26883969.
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Previously unknown class of metalorganic compounds revealed in meteorites.

Proceedings of the National Academy of Sciences of the United States of America

Ruf A, Kanawati B, Hertkorn N, Yin QZ, Moritz F, Harir M, Lucio M, Michalke B, Wimpenny J, Shilobreeva S, Bronsky B, Saraykin V, Gabelica Z, Gougeon RD, Quirico E, Ralew S, Jakubowski T, Haack H, Gonsior M, Jenniskens P, Hinman NW, Schmitt-Kopplin P.
PMID: 28242686
Proc Natl Acad Sci U S A. 2017 Mar 14;114(11):2819-2824. doi: 10.1073/pnas.1616019114. Epub 2017 Feb 27.

The rich diversity and complexity of organic matter found in meteorites is rapidly expanding our knowledge and understanding of extreme environments from which the early solar system emerged and evolved. Here, we report the discovery of a hitherto unknown...

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Ruf A, Kanawati B, Hertkorn N, et al. Previously unknown class of metalorganic compounds revealed in meteorites. Proc Natl Acad Sci U S A. 2017;114(11):2819-2824doi: 10.1073/pnas.1616019114.
Ruf, A., Kanawati, B., Hertkorn, N., Yin, Q. Z., Moritz, F., Harir, M., Lucio, M., Michalke, B., Wimpenny, J., Shilobreeva, S., Bronsky, B., Saraykin, V., Gabelica, Z., Gougeon, R. D., Quirico, E., Ralew, S., Jakubowski, T., Haack, H., Gonsior, M., Jenniskens, P., Hinman, N. W., & Schmitt-Kopplin, P. (2017). Previously unknown class of metalorganic compounds revealed in meteorites. Proceedings of the National Academy of Sciences of the United States of America, 114(11), 2819-2824. https://doi.org/10.1073/pnas.1616019114
Ruf, Alexander, et al. "Previously unknown class of metalorganic compounds revealed in meteorites." Proceedings of the National Academy of Sciences of the United States of America vol. 114,11 (2017): 2819-2824. doi: https://doi.org/10.1073/pnas.1616019114
Ruf A, Kanawati B, Hertkorn N, Yin QZ, Moritz F, Harir M, Lucio M, Michalke B, Wimpenny J, Shilobreeva S, Bronsky B, Saraykin V, Gabelica Z, Gougeon RD, Quirico E, Ralew S, Jakubowski T, Haack H, Gonsior M, Jenniskens P, Hinman NW, Schmitt-Kopplin P. Previously unknown class of metalorganic compounds revealed in meteorites. Proc Natl Acad Sci U S A. 2017 Mar 14;114(11):2819-2824. doi: 10.1073/pnas.1616019114. Epub 2017 Feb 27. PMID: 28242686; PMCID: PMC5358384.
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Influence of bacterial N-acyl-homoserine lactones on growth parameters, pigments, antioxidative capacities and the xenobiotic phase II detoxification enzymes in barley and yam bean.

Frontiers in plant science

Götz-Rösch C, Sieper T, Fekete A, Schmitt-Kopplin P, Hartmann A, Schröder P.
PMID: 25914699
Front Plant Sci. 2015 Apr 10;6:205. doi: 10.3389/fpls.2015.00205. eCollection 2015.

Bacteria are able to communicate with each other and sense their environment in a population density dependent mechanism known as quorum sensing (QS). N-acyl-homoserine lactones (AHLs) are the QS signaling compounds of Gram-negative bacteria which are frequent colonizers of...

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Götz-Rösch C, Sieper T, Fekete A, et al. Influence of bacterial N-acyl-homoserine lactones on growth parameters, pigments, antioxidative capacities and the xenobiotic phase II detoxification enzymes in barley and yam bean. Front Plant Sci. 2015;6:205doi: 10.3389/fpls.2015.00205.
Götz-Rösch, C., Sieper, T., Fekete, A., Schmitt-Kopplin, P., Hartmann, A., & Schröder, P. (2015). Influence of bacterial N-acyl-homoserine lactones on growth parameters, pigments, antioxidative capacities and the xenobiotic phase II detoxification enzymes in barley and yam bean. Frontiers in plant science, 6205. https://doi.org/10.3389/fpls.2015.00205
Götz-Rösch, Christine, et al. "Influence of bacterial N-acyl-homoserine lactones on growth parameters, pigments, antioxidative capacities and the xenobiotic phase II detoxification enzymes in barley and yam bean." Frontiers in plant science vol. 6 (2015): 205. doi: https://doi.org/10.3389/fpls.2015.00205
Götz-Rösch C, Sieper T, Fekete A, Schmitt-Kopplin P, Hartmann A, Schröder P. Influence of bacterial N-acyl-homoserine lactones on growth parameters, pigments, antioxidative capacities and the xenobiotic phase II detoxification enzymes in barley and yam bean. Front Plant Sci. 2015 Apr 10;6:205. doi: 10.3389/fpls.2015.00205. eCollection 2015. PMID: 25914699; PMCID: PMC4392610.
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Metabonomic fingerprints of fasting plasma and spot urine reveal human pre-diabetic metabolic traits.

Metabolomics : Official journal of the Metabolomic Society

Zhao X, Fritsche J, Wang J, Chen J, Rittig K, Schmitt-Kopplin P, Fritsche A, Häring HU, Schleicher ED, Xu G, Lehmann R.
PMID: 20676218
Metabolomics. 2010 Sep;6(3):362-374. doi: 10.1007/s11306-010-0203-1. Epub 2010 Mar 07.

Impaired glucose tolerance (IGT) which precedes overt type 2 diabetes (T2DM) for decades is associated with multiple metabolic alterations in insulin sensitive tissues. In an UPLC-qTOF-mass spectrometry-driven non-targeted metabonomics approach we investigated plasma as well as spot urine of...

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Zhao X, Fritsche J, Wang J, et al. Metabonomic fingerprints of fasting plasma and spot urine reveal human pre-diabetic metabolic traits. Metabolomics. 2010;6(3):362-374doi: 10.1007/s11306-010-0203-1.
Zhao, X., Fritsche, J., Wang, J., Chen, J., Rittig, K., Schmitt-Kopplin, P., Fritsche, A., Häring, H. U., Schleicher, E. D., Xu, G., & Lehmann, R. (2010). Metabonomic fingerprints of fasting plasma and spot urine reveal human pre-diabetic metabolic traits. Metabolomics : Official journal of the Metabolomic Society, 6(3), 362-374. https://doi.org/10.1007/s11306-010-0203-1
Zhao, Xinjie, et al. "Metabonomic fingerprints of fasting plasma and spot urine reveal human pre-diabetic metabolic traits." Metabolomics : Official journal of the Metabolomic Society vol. 6,3 (2010): 362-374. doi: https://doi.org/10.1007/s11306-010-0203-1
Zhao X, Fritsche J, Wang J, Chen J, Rittig K, Schmitt-Kopplin P, Fritsche A, Häring HU, Schleicher ED, Xu G, Lehmann R. Metabonomic fingerprints of fasting plasma and spot urine reveal human pre-diabetic metabolic traits. Metabolomics. 2010 Sep;6(3):362-374. doi: 10.1007/s11306-010-0203-1. Epub 2010 Mar 07. PMID: 20676218; PMCID: PMC2899018.
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MassTRIX reloaded: combined analysis and visualization of transcriptome and metabolome data.

PloS one

Wägele B, Witting M, Schmitt-Kopplin P, Suhre K.
PMID: 22815716
PLoS One. 2012;7(7):e39860. doi: 10.1371/journal.pone.0039860. Epub 2012 Jul 06.

Systems Biology is a field in biological science that focuses on the combination of several or all "omics"-approaches in order to find out how genes, transcripts, proteins and metabolites act together in the network of life. Metabolomics as analog...

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Wägele B, Witting M, Schmitt-Kopplin P, et al. MassTRIX reloaded: combined analysis and visualization of transcriptome and metabolome data. PLoS One. 2012;7(7):e39860doi: 10.1371/journal.pone.0039860.
Wägele, B., Witting, M., Schmitt-Kopplin, P., & Suhre, K. (2012). MassTRIX reloaded: combined analysis and visualization of transcriptome and metabolome data. PloS one, 7(7), e39860. https://doi.org/10.1371/journal.pone.0039860
Wägele, Brigitte, et al. "MassTRIX reloaded: combined analysis and visualization of transcriptome and metabolome data." PloS one vol. 7,7 (2012): e39860. doi: https://doi.org/10.1371/journal.pone.0039860
Wägele B, Witting M, Schmitt-Kopplin P, Suhre K. MassTRIX reloaded: combined analysis and visualization of transcriptome and metabolome data. PLoS One. 2012;7(7):e39860. doi: 10.1371/journal.pone.0039860. Epub 2012 Jul 06. PMID: 22815716; PMCID: PMC3391204.
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High resolution techniques: general discussion.

Faraday discussions

Adair E, Afonso C, Bell NGA, Davies AN, Delsuc MA, Godfrey R, Goodacre R, Hawkes JA, Hertkorn N, Jones D, Lameiras P, Le Guennec A, Lubben A, Nilsson M, Paša-Tolić L, Richards J, Rodgers RP, Rüger CP, Schmitt-Kopplin P, Schoenmakers PJ, Sidebottom P, Staerk D, Summerfield S, Uhrín D, van Delft P, van der Hooft JJJ, van Zelst FHM, Zherebker A.
PMID: 31369012
Faraday Discuss. 2019 Aug 15;218:247-267. doi: 10.1039/c9fd90045d.

No abstract available.

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Adair E, Afonso C, Bell NGA, et al. High resolution techniques: general discussion. Faraday Discuss. 2019;218:247-267doi: 10.1039/c9fd90045d.
Adair, E., Afonso, C., Bell, N. G. A., Davies, A. N., Delsuc, M. A., Godfrey, R., Goodacre, R., Hawkes, J. A., Hertkorn, N., Jones, D., Lameiras, P., Le Guennec, A., Lubben, A., Nilsson, M., Paša-Tolić, L., Richards, J., Rodgers, R. P., Rüger, C. P., Schmitt-Kopplin, P., Schoenmakers, P. J., Sidebottom, P., Staerk, D., Summerfield, S., Uhrín, D., van Delft, P., van der Hooft, J. J. J., van Zelst, F. H. M., & Zherebker, A. (2019). High resolution techniques: general discussion. Faraday discussions, 218247-267. https://doi.org/10.1039/c9fd90045d
Adair, Elaine, et al. "High resolution techniques: general discussion." Faraday discussions vol. 218 (2019): 247-267. doi: https://doi.org/10.1039/c9fd90045d
Adair E, Afonso C, Bell NGA, Davies AN, Delsuc MA, Godfrey R, Goodacre R, Hawkes JA, Hertkorn N, Jones D, Lameiras P, Le Guennec A, Lubben A, Nilsson M, Paša-Tolić L, Richards J, Rodgers RP, Rüger CP, Schmitt-Kopplin P, Schoenmakers PJ, Sidebottom P, Staerk D, Summerfield S, Uhrín D, van Delft P, van der Hooft JJJ, van Zelst FHM, Zherebker A. High resolution techniques: general discussion. Faraday Discuss. 2019 Aug 15;218:247-267. doi: 10.1039/c9fd90045d. PMID: 31369012.
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Differences in DOM of rewetted and natural peatlands - Results from high-field FT-ICR-MS and bulk optical parameters.

The Science of the total environment

Herzsprung P, Osterloh K, von Tümpling W, Harir M, Hertkorn N, Schmitt-Kopplin P, Meissner R, Bernsdorf S, Friese K.
PMID: 28215801
Sci Total Environ. 2017 May 15;586:770-781. doi: 10.1016/j.scitotenv.2017.02.054. Epub 2017 Feb 16.

Peatlands can be a potential source of dissolved organic matter (DOM) in fresh water catchment areas. The quantity and quality of DOM can differ between pristine, degraded and rewetted peatlands. Due to the large scale and continuing losses of...

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Herzsprung P, Osterloh K, von Tümpling W, et al. Differences in DOM of rewetted and natural peatlands - Results from high-field FT-ICR-MS and bulk optical parameters. Sci Total Environ. 2017;586:770-781doi: 10.1016/j.scitotenv.2017.02.054.
Herzsprung, P., Osterloh, K., von Tümpling, W., Harir, M., Hertkorn, N., Schmitt-Kopplin, P., Meissner, R., Bernsdorf, S., & Friese, K. (2017). Differences in DOM of rewetted and natural peatlands - Results from high-field FT-ICR-MS and bulk optical parameters. The Science of the total environment, 586770-781. https://doi.org/10.1016/j.scitotenv.2017.02.054
Herzsprung, Peter, et al. "Differences in DOM of rewetted and natural peatlands - Results from high-field FT-ICR-MS and bulk optical parameters." The Science of the total environment vol. 586 (2017): 770-781. doi: https://doi.org/10.1016/j.scitotenv.2017.02.054
Herzsprung P, Osterloh K, von Tümpling W, Harir M, Hertkorn N, Schmitt-Kopplin P, Meissner R, Bernsdorf S, Friese K. Differences in DOM of rewetted and natural peatlands - Results from high-field FT-ICR-MS and bulk optical parameters. Sci Total Environ. 2017 May 15;586:770-781. doi: 10.1016/j.scitotenv.2017.02.054. Epub 2017 Feb 16. PMID: 28215801.
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Fourier transform (FT)-artifacts and power-function resolution filter in Fourier transform mass spectrometry.

Rapid communications in mass spectrometry : RCM

Kanawati B, Bader TM, Wanczek KP, Li Y, Schmitt-Kopplin P.
PMID: 28703318
Rapid Commun Mass Spectrom. 2017 Oct 15;31(19):1607-1615. doi: 10.1002/rcm.7940.

RATIONALE: Peak picking algorithms in mass spectrometry face the challenge of picking the correct signals from a mass spectrum. In some cases signal wiggles (side lobes) are also chosen in the produced mass list as if they were real...

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Kanawati B, Bader TM, Wanczek KP, et al. Fourier transform (FT)-artifacts and power-function resolution filter in Fourier transform mass spectrometry. Rapid Commun Mass Spectrom. 2017;31(19):1607-1615doi: 10.1002/rcm.7940.
Kanawati, B., Bader, T. M., Wanczek, K. P., Li, Y., & Schmitt-Kopplin, P. (2017). Fourier transform (FT)-artifacts and power-function resolution filter in Fourier transform mass spectrometry. Rapid communications in mass spectrometry : RCM, 31(19), 1607-1615. https://doi.org/10.1002/rcm.7940
Kanawati, Basem, et al. "Fourier transform (FT)-artifacts and power-function resolution filter in Fourier transform mass spectrometry." Rapid communications in mass spectrometry : RCM vol. 31,19 (2017): 1607-1615. doi: https://doi.org/10.1002/rcm.7940
Kanawati B, Bader TM, Wanczek KP, Li Y, Schmitt-Kopplin P. Fourier transform (FT)-artifacts and power-function resolution filter in Fourier transform mass spectrometry. Rapid Commun Mass Spectrom. 2017 Oct 15;31(19):1607-1615. doi: 10.1002/rcm.7940. PMID: 28703318.
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Do dihydroxymagnesium carboxylates form Grignard-type reagents? A theoretical investigation on decarboxylative fragmentation.

Journal of molecular modeling

Ruf A, Kanawati B, Schmitt-Kopplin P.
PMID: 29589173
J Mol Model. 2018 Mar 27;24(4):106. doi: 10.1007/s00894-018-3639-2.

Dihydroxymagnesium carboxylates [(OH)

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Ruf A, Kanawati B, Schmitt-Kopplin P. Do dihydroxymagnesium carboxylates form Grignard-type reagents? A theoretical investigation on decarboxylative fragmentation. J Mol Model. 2018;24(4):106doi: 10.1007/s00894-018-3639-2.
Ruf, A., Kanawati, B., & Schmitt-Kopplin, P. (2018). Do dihydroxymagnesium carboxylates form Grignard-type reagents? A theoretical investigation on decarboxylative fragmentation. Journal of molecular modeling, 24(4), 106. https://doi.org/10.1007/s00894-018-3639-2
Ruf, Alexander, et al. "Do dihydroxymagnesium carboxylates form Grignard-type reagents? A theoretical investigation on decarboxylative fragmentation." Journal of molecular modeling vol. 24,4 (2018): 106. doi: https://doi.org/10.1007/s00894-018-3639-2
Ruf A, Kanawati B, Schmitt-Kopplin P. Do dihydroxymagnesium carboxylates form Grignard-type reagents? A theoretical investigation on decarboxylative fragmentation. J Mol Model. 2018 Mar 27;24(4):106. doi: 10.1007/s00894-018-3639-2. PMID: 29589173.
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Wine aging: a bottleneck story.

NPJ science of food

Karbowiak T, Crouvisier-Urion K, Lagorce A, Ballester J, Geoffroy A, Roullier-Gall C, Chanut J, Gougeon RD, Schmitt-Kopplin P, Bellat JP.
PMID: 31396559
NPJ Sci Food. 2019 Aug 06;3:14. doi: 10.1038/s41538-019-0045-9. eCollection 2019.

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...

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Karbowiak T, Crouvisier-Urion K, Lagorce A, et al. Wine aging: a bottleneck story. NPJ Sci Food. 2019;3:14doi: 10.1038/s41538-019-0045-9.
Karbowiak, T., Crouvisier-Urion, K., Lagorce, A., Ballester, J., Geoffroy, A., Roullier-Gall, C., Chanut, J., Gougeon, R. D., Schmitt-Kopplin, P., & Bellat, J. P. (2019). Wine aging: a bottleneck story. NPJ science of food, 314. https://doi.org/10.1038/s41538-019-0045-9
Karbowiak, Thomas, et al. "Wine aging: a bottleneck story." NPJ science of food vol. 3 (2019): 14. doi: https://doi.org/10.1038/s41538-019-0045-9
Karbowiak T, Crouvisier-Urion K, Lagorce A, Ballester J, Geoffroy A, Roullier-Gall C, Chanut J, Gougeon RD, Schmitt-Kopplin P, Bellat JP. Wine aging: a bottleneck story. NPJ Sci Food. 2019 Aug 06;3:14. doi: 10.1038/s41538-019-0045-9. eCollection 2019. PMID: 31396559; PMCID: PMC6684617.
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Author Correction: The discovery of Lake Hephaestus, the youngest athalassohaline deep-sea formation on Earth.

Scientific reports

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.
PMID: 31123315
Sci Rep. 2019 May 24;9(1):8031. doi: 10.1038/s41598-019-44367-0.

A correction to this article has been published and is linked from the HTML and PDF versions of this paper. The error has been fixed in the paper.

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La Cono V, Bortoluzzi G, Messina E, et al. Author Correction: The discovery of Lake Hephaestus, the youngest athalassohaline deep-sea formation on Earth. Sci Rep. 2019;9(1):8031doi: 10.1038/s41598-019-44367-0.
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, W. K., Hallsworth, J. E., & Yakimov, M. (2019). Author Correction: The discovery of Lake Hephaestus, the youngest athalassohaline deep-sea formation on Earth. Scientific reports, 9(1), 8031. https://doi.org/10.1038/s41598-019-44367-0
La Cono, Violetta, et al. "Author Correction: The discovery of Lake Hephaestus, the youngest athalassohaline deep-sea formation on Earth." Scientific reports vol. 9,1 (2019): 8031. doi: https://doi.org/10.1038/s41598-019-44367-0
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. Author Correction: The discovery of Lake Hephaestus, the youngest athalassohaline deep-sea formation on Earth. Sci Rep. 2019 May 24;9(1):8031. doi: 10.1038/s41598-019-44367-0. PMID: 31123315; PMCID: PMC6533296.
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