An integrated approach for mixture analysis using MS and NMR techniques
- Submitting institution
-
De Montfort University
- Unit of assessment
- 11 - Computer Science and Informatics
- Output identifier
- 11183
- Type
- D - Journal article
- DOI
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10.1039/C8FD00227D
- Title of journal
- Faraday Discussions
- Article number
- -
- First page
- 339
- Volume
- 218
- Issue
- -
- ISSN
- 1359-6640
- Open access status
- Compliant
- Month of publication
- February
- Year of publication
- 2019
- URL
-
-
- Supplementary information
-
-
- Request cross-referral to
- -
- Output has been delayed by COVID-19
- No
- COVID-19 affected output statement
- -
- Forensic science
- No
- Criminology
- No
- Interdisciplinary
- No
- Number of additional authors
-
3
- Research group(s)
-
-
- Citation count
- 4
- Proposed double-weighted
- No
- Reserve for an output with double weighting
- No
- Additional information
- The contributions are an algorithm combining MS and NMR spectroscopy and a robust nJCH network analysis to explore the complementary aspect of both techniques. This delivers good results even if a perfect computational separation of the compounds in the mixture is not possible. The software will be available online for users to aid studies such as with plants, marine organisms, and microorganism natural product chemistry and metabolomics.
- Author contribution statement
- -
- Non-English
- No
- English abstract
- -