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.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
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
Saxena, S. K., & Fei, Y. (1988) · Geochimica et Cosmochimica Acta · doi:10.1016/0016-7037(88)90314-6 · Cited by 1,758
Characterization of a major refractory component of marine dissolved organic matter
Hertkorn, N., Benner, R., Frommberger, M., Schmitt-Kopplin, P., Witt, M., Kaiser, K., Kettrup, A., & Hedges, J. I. (2006) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2006.03.021 · Cited by 943
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.
Kendrick, E. (1963) · Analytical Chemistry · doi:10.1021/ac60206a048 · Cited by 730
Stenson, A. C., Marshall, A. G., & Cooper, W. T. (2003) · Analytical Chemistry · doi:10.1021/ac026106p · Cited by 641
Kujawinski, E. B., & Behn, M. D. (2006) · Analytical Chemistry · doi:10.1021/ac0600306 · Cited by 403
Gross, J. H. (2004) · Springer eBooks · doi:10.1007/3-540-36756-x · Cited by 304
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
Self-citation
Cited by
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
Liu, 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
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
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Fundamentals of Molecular Formula Assignment to Ultrahigh Resolution Mass Data of Natural Organic Matter. https://app.cochat.ai/papers/10.1021/ac061949s
- The paper
- Koch, B. P., Dittmar, T., Witt, M., & Kattner, G. (2007). Fundamentals of Molecular Formula Assignment to Ultrahigh Resolution Mass Data of Natural Organic Matter. Analytical Chemistry. https://doi.org/10.1021/ac061949s
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
