The DOI matches its Crossref record; 12 of the 12 references it cites were found in a registry or an index.
Fundamentals of Molecular Formula Assignment to Ultrahigh Resolution Mass Data of Natural Organic Matter
Abstract
Ultrahigh-resolution mass spectrometry via the Fourier transform ion cyclotron resonance technique (FT-ICR-MS) allows the identification of thousands of different molecular formulas in natural organic matter and petroleum samples. Molecular formula assignment from mass data is most critical and time-consuming for these samples, and in many cases, several formulas can be determined for the same molecular mass. Therefore, automated procedures are required for an efficient exploitation of the extensive data sets. Here, we revise statements in a recent publication,1 which might result in a misleading impression about our approach of formula assignment in a previous work. We also summarize and categorize existing procedures for formula assignment. In addition, we propose new techniques, which are suitable to be implemented in automated evaluation software. The homologous series approach is extended toward a building block approach that can be applied as a new exclusion criterion for incorrect formula assignments. The examination of stable isotope ratios of individual molecules in natural organic matter can be applied as an additional and intrinsic evaluation for calculated molecular formulas.
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Citations
Cites
Fourier transform ion cyclotron resonance mass spectrometry: A primer
Marshall, A. G., Hendrickson, C. L., & Jackson, G. S. (1998) · Mass Spectrometry Reviews · doi:10.1002/(sici)1098-2787(1998)17:1<1::aid-mas1>3.0.co;2-k · Cited by 1,990
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Characterization of a major refractory component of marine dissolved organic matter
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Self-citationHughey, C. A., Hendrickson, C. L., Rodgers, R. P., Marshall, A. G., & Qian, K. (2001) · Analytical Chemistry · doi:10.1021/ac010560w · Cited by 851
A Mass Scale Based on CH2 = 14.0000 for High Resolution Mass Spectrometry of Organic Compounds.
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Kujawinski, E. B., Del Vecchio, R., Blough, N. V., Klein, G. C., & Marshall, A. G. (2004) · Marine Chemistry · doi:10.1016/j.marchem.2004.06.038 · Cited by 298
Thermogenic organic matter dissolved in the abyssal ocean
Dittmar, T., & Koch, B. P. (2006) · Marine Chemistry · doi:10.1016/j.marchem.2006.04.003 · Cited by 253
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Cited by
The Molecular Identification of Organic Compounds in the Atmosphere: State of the Art and Challenges
Nozière, B., Kalberer, M., Claeys, M., Allan, J., D’Anna, B., Decesari, S., Finessi, E., Glasius, M., Grgić, I., Hamilton, J. F., et al. (2015) · Chemical Reviews · doi:10.1021/cr5003485 · Cited by 656
Mass appeal: metabolite identification in mass spectrometry-focused untargeted metabolomics
Dunn, W. B., Erban, A., Weber, R. J. M., Creek, D. J., Brown, M., Breitling, R., Hankemeier, T., Goodacre, R., Neumann, S., Kopka, J., et al. (2013) · Metabolomics · doi:10.1007/s11306-012-0434-4 · Cited by 555
Universal molecular structures in natural dissolved organic matter
Zark, M., & Dittmar, T. (2018) · Nature Communications · doi:10.1038/s41467-018-05665-9 · Cited by 428
Self-citationInnovative methods in soil phosphorus research: A review
Kruse, J., Abraham, M., Amelung, W., Baum, C., Bol, R., Kühn, O., Lewandowski, H., Niederberger, J., Oelmann, Y., Rüger, C., et al. (2015) · Journal of Plant Nutrition and Soil Science · doi:10.1002/jpln.201400327 · Cited by 386
Lechtenfeld, O. J., Kattner, G., Flerus, R., McCallister, S. L., Schmitt-Kopplin, P., & Koch, B. P. (2014) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2013.11.009 · Cited by 379
Self-citationBiogeochemically diverse organic matter in Alpine glaciers and its downstream fate
Singer, G. A., Fasching, C., Wilhelm, L., Niggemann, J., Steier, P., Dittmar, T., & Battin, T. J. (2012) · Nature Geoscience · doi:10.1038/ngeo1581 · Cited by 349
Self-citationLiu, Y., D'Agostino, L. A., Qu, G., Jiang, G., & Martin, J. W. (2019) · TrAC Trends in Analytical Chemistry · doi:10.1016/j.trac.2019.02.021 · Cited by 344
Gonsior, M., Zwartjes, M., Cooper, W. J., Song, W., Ishida, K. P., Tseng, L. Y., Jeung, M. K., Rosso, D., Hertkorn, N., & Schmitt-Kopplin, P. (2011) · Water Research · doi:10.1016/j.watres.2011.03.016 · Cited by 312
Minor, E. C., Swenson, M. M., Mattson, B. M., & Oyler, A. R. (2014) · Environ. Sci.: Processes Impacts · doi:10.1039/c4em00062e · Cited by 305
Chemometric methods in data processing of mass spectrometry-based metabolomics: A review
Yi, L., Dong, N., Yun, Y., Deng, B., Ren, D., Liu, S., & Liang, Y. (2016) · Analytica Chimica Acta · doi:10.1016/j.aca.2016.02.001 · Cited by 305
A molecular perspective on the ageing of marine dissolved organic matter
Flerus, R., Lechtenfeld, O. J., Koch, B. P., McCallister, S. L., Schmitt-Kopplin, P., Benner, R., Kaiser, K., & Kattner, G. (2012) · Biogeosciences · doi:10.5194/bg-9-1935-2012 · Cited by 295
Self-citationMarine sequestration of carbon in bacterial metabolites
Lechtenfeld, O. J., Hertkorn, N., Shen, Y., Witt, M., & Benner, R. (2015) · Nature Communications · doi:10.1038/ncomms7711 · Cited by 289
Self-citationA new conceptual framework for the transformation of groundwater dissolved organic matter
McDonough, L. K., Andersen, M. S., Behnke, M. I., Rutlidge, H., Oudone, P., Meredith, K., O’Carroll, D. M., Santos, I. R., Marjo, C. E., Spencer, R. G. M., et al. (2022) · Nature Communications · doi:10.1038/s41467-022-29711-9 · Cited by 284
Metadata
- Authors
- Koch, B. P., Dittmar, T., Witt, M., & Kattner, G.
- Venue
- Analytical Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2007-01-09
- Volume
- 79
- Issue
- 4
- Pages
- 1758-1763
- ISSN
- 0003-2700 (ISSN-L)
- 1520-6882
- OpenAlex
- W2050154334
- Cited by
- 508
- References
- 12
- FWCI
- 3.63
- Type
- journal article
- Language
- en
- Open access
- closed
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