Hierarchical clustering of MS/MS spectra from the firefly metabolome identifies new lucibufagin compounds
Metabolite identification is the greatest challenge when analysing metabolomics data, as only a small proportion of metabolite reference standards exist. Clustering MS/MS spectra is a common method to identify similar compounds, however interrogation of underlying signature fragmentation patterns wi...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
| Language: | English |
| Published: |
NATURE PUBLISHING GROUP
2020
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| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/88121 |
| _version_ | 1848764966104989696 |
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| author | Rawlinson, Catherine Jones, Darcy Rakshit, Suman Meka, Shiv Moffat, Caroline Moolhuijzen, Paula |
| author_facet | Rawlinson, Catherine Jones, Darcy Rakshit, Suman Meka, Shiv Moffat, Caroline Moolhuijzen, Paula |
| author_sort | Rawlinson, Catherine |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Metabolite identification is the greatest challenge when analysing metabolomics data, as only a small proportion of metabolite reference standards exist. Clustering MS/MS spectra is a common method to identify similar compounds, however interrogation of underlying signature fragmentation patterns within clusters can be problematic. Previously published high-resolution LC-MS/MS data from the bioluminescent beetle (Photinus pyralis) provided an opportunity to mine new specialized metabolites in the lucibufagin class, compounds important for defense against predation. We aimed to 1) provide a workflow for hierarchically clustering MS/MS spectra for metabolomics data enabling users to cluster, visualise and easily interrogate the identification of underlying cluster ion profiles, and 2) use the workflow to identify key fragmentation patterns for lucibufagins in the hemolymph of P. pyralis. Features were aligned to their respective MS/MS spectra, then product ions were dynamically binned and resulting spectra were hierarchically clustered and grouped based on a cutoff distance threshold. Using the simplified visualization and the interrogation of cluster ion tables the number of lucibufagins was expanded from 17 to a total of 29. |
| first_indexed | 2025-11-14T11:27:45Z |
| format | Journal Article |
| id | curtin-20.500.11937-88121 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T11:27:45Z |
| publishDate | 2020 |
| publisher | NATURE PUBLISHING GROUP |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-881212022-03-28T01:00:18Z Hierarchical clustering of MS/MS spectra from the firefly metabolome identifies new lucibufagin compounds Rawlinson, Catherine Jones, Darcy Rakshit, Suman Meka, Shiv Moffat, Caroline Moolhuijzen, Paula Science & Technology Multidisciplinary Sciences Science & Technology - Other Topics MASS-SPECTROMETRY DATA DEFENSIVE STEROIDS ALGORITHMS Metabolite identification is the greatest challenge when analysing metabolomics data, as only a small proportion of metabolite reference standards exist. Clustering MS/MS spectra is a common method to identify similar compounds, however interrogation of underlying signature fragmentation patterns within clusters can be problematic. Previously published high-resolution LC-MS/MS data from the bioluminescent beetle (Photinus pyralis) provided an opportunity to mine new specialized metabolites in the lucibufagin class, compounds important for defense against predation. We aimed to 1) provide a workflow for hierarchically clustering MS/MS spectra for metabolomics data enabling users to cluster, visualise and easily interrogate the identification of underlying cluster ion profiles, and 2) use the workflow to identify key fragmentation patterns for lucibufagins in the hemolymph of P. pyralis. Features were aligned to their respective MS/MS spectra, then product ions were dynamically binned and resulting spectra were hierarchically clustered and grouped based on a cutoff distance threshold. Using the simplified visualization and the interrogation of cluster ion tables the number of lucibufagins was expanded from 17 to a total of 29. 2020 Journal Article http://hdl.handle.net/20.500.11937/88121 10.1038/s41598-020-63036-1 English http://creativecommons.org/licenses/by/4.0/ NATURE PUBLISHING GROUP fulltext |
| spellingShingle | Science & Technology Multidisciplinary Sciences Science & Technology - Other Topics MASS-SPECTROMETRY DATA DEFENSIVE STEROIDS ALGORITHMS Rawlinson, Catherine Jones, Darcy Rakshit, Suman Meka, Shiv Moffat, Caroline Moolhuijzen, Paula Hierarchical clustering of MS/MS spectra from the firefly metabolome identifies new lucibufagin compounds |
| title | Hierarchical clustering of MS/MS spectra from the firefly metabolome identifies new lucibufagin compounds |
| title_full | Hierarchical clustering of MS/MS spectra from the firefly metabolome identifies new lucibufagin compounds |
| title_fullStr | Hierarchical clustering of MS/MS spectra from the firefly metabolome identifies new lucibufagin compounds |
| title_full_unstemmed | Hierarchical clustering of MS/MS spectra from the firefly metabolome identifies new lucibufagin compounds |
| title_short | Hierarchical clustering of MS/MS spectra from the firefly metabolome identifies new lucibufagin compounds |
| title_sort | hierarchical clustering of ms/ms spectra from the firefly metabolome identifies new lucibufagin compounds |
| topic | Science & Technology Multidisciplinary Sciences Science & Technology - Other Topics MASS-SPECTROMETRY DATA DEFENSIVE STEROIDS ALGORITHMS |
| url | http://hdl.handle.net/20.500.11937/88121 |