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The METLIN small molecule dataset for machine learning-based retention time prediction
Open accessAbstract
Machine learning has been extensively applied in small molecule analysis to predict a wide range of molecular properties and processes including mass spectrometry fragmentation or chromatographic retention time. However, current approaches for retention time prediction lack sufficient accuracy due to limited available experimental data. Here we introduce the METLIN small molecule retention time (SMRT) dataset, an experimentally acquired reverse-phase chromatography retention time dataset covering up to 80,038 small molecules. To demonstrate the utility of this dataset, we deployed a deep learning model for retention time prediction applied to small molecule annotation. Results showed that in 70$$\%$$%of the cases, the correct molecular identity was ranked among the top 3 candidates based on their predicted retention time. We anticipate that this dataset will enable the community to apply machine learning or first principles strategies to generate better models for retention time prediction.
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Sumner, L. W., Amberg, A., Barrett, D., Beale, M. H., Beger, R., Daykin, C. A., Fan, T. W.-M., Fiehn, O., Goodacre, R., Griffin, J. L., et al. (2007) · Metabolomics · doi:10.1007/s11306-007-0082-2 · Cited by 5,368
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Mayr, A., Klambauer, G., Unterthiner, T., & Hochreiter, S. (2016) · Frontiers in Environmental Science · doi:10.3389/fenvs.2015.00080 · Cited by 1,081
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Pires, D. E. V., & Ascher, D. B. (2016) · Nucleic Acids Research · doi:10.1093/nar/gkw390 · Cited by 115
Samaraweera, M. A., Hall, L. M., Hill, D. W., & Grant, D. F. (2018) · Analytical Chemistry · doi:10.1021/acs.analchem.8b03118 · Cited by 41
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Metadata
- Authors
- Domingo-Almenara, X., Guijas, C., Billings, E., Montenegro-Burke, J. R., Uritboonthai, W., Aisporna, A. E., Chen, E., Benton, H. P., & Siuzdak, G.
- Venue
- Nature Communications
- Published
- 2019-12-20
- Volume
- 10
- Issue
- 1
- Pages
- 5811-5811
- ISSN
- 2041-1723 (ISSN-L)
- OpenAlex
- W2996714860
- Cited by
- 231
- References
- 6
- FWCI
- 11.30
- Type
- journal article
- Language
- en
- Open access
- gold
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- Domingo-Almenara, X., Guijas, C., Billings, E., Montenegro-Burke, J. R., Uritboonthai, W., Aisporna, A. E., Chen, E., Benton, H. P., & Siuzdak, G. (2019). The METLIN small molecule dataset for machine learning-based retention time prediction. Nature Communications. https://doi.org/10.1038/s41467-019-13680-7
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