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A general approach to calculating isotopic distributions for mass spectrometry
Abstract
Fundamental principles for obtaining mass spectral isotopic distributions are applied to a general computer program which can be used to calculate and present in tabular and graphic form the isotopic contributions for any molecular formula. A unique feature is the retention of the isotopic distribution, exact mass, and absolute abundance for all individual peaks at each mass. Special considerations have been made for the large number of isotopic combinations which occur for many higher mass compounds. The computer program accepts the input of a molecular formula followed by interactive input of a number of parameters which affect the final presentation of the theoretical distribution profile.
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Cited by
Kuhl, C., Tautenhahn, R., Böttcher, C., Larson, T. R., & Neumann, S. (2012) · Analytical Chemistry · doi:10.1021/ac202450g · Cited by 1,203
Automated reduction and interpretation of
Horn, D. M., Zubarev, R. A., & McLafferty, F. W. (2000) · Journal of the American Society for Mass Spectrometry · doi:10.1016/s1044-0305(99)00157-9 · Cited by 507
Senko, M. W., Beu, S. C., & McLaffertycor, F. W. (1995) · Journal of the American Society for Mass Spectrometry · doi:10.1016/1044-0305(95)00017-8 · Cited by 451
Assessing the Extent of Bone Degradation Using Glutamine Deamidation in Collagen
Wilson, J., van Doorn, N. L., & Collins, M. J. (2012) · Analytical Chemistry · doi:10.1021/ac301333t · Cited by 126
Comprehensive Emerging Chemical Discovery: Novel Polyfluorinated Compounds in Lake Michigan Trout
Fakouri Baygi, S., Crimmins, B. S., Hopke, P. K., & Holsen, T. M. (2016) · Environmental Science & Technology · doi:10.1021/acs.est.6b01349 · Cited by 49
Metadata
- Authors
- Yergey, J. A.
- Venue
- International Journal of Mass Spectrometry and Ion Physics
- Publisher
- Elsevier BV
- Published
- 1983-09
- Volume
- 52
- Issue
- 2-3
- Pages
- 337-349
- ISSN
- 0020-7381 (ISSN-L)
- OpenAlex
- W2061820546
- Cited by
- 222
- References
- 0
- FWCI
- 1.81
- Type
- journal article
- Language
- en
- Open access
- closed
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- Yergey, J. A. (1983). A general approach to calculating isotopic distributions for mass spectrometry. International Journal of Mass Spectrometry and Ion Physics. https://doi.org/10.1016/0020-7381(83)85053-0
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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.
