Machine learning applications for chemical fingerprinting

Description

Machine learning script develloped in python to identify chemical fingerprinting using non-target high-resolution mass spectrometry data.

Implementation details

Getting started

Select exemples use of the code

Joseph, N. T.; Schwichtenberg, T.; Cao, D.; Jones, G. D.; Rodowa, A. E.; Barlaz, M. A.; Charbonnet, J. A.; Higgins, C. P.; Field, J. A.; Helbling, D. E. Target and suspect screening integrated with machine learning to discover Per- and Polyfluoroalkyl substance source fingerprints. Environ. Sci. Technol. 2023. DOI: 10.1021/acs.est.3c03770.

Citing

Davila-Santiago, E.; Shi, C.; Mahadwar, G.; Medeghini, B.; Insinga, L.; Hutchinson, R.; Good, S.; Jones, G. D. Machine learning applications for chemical fingerprinting and environmental source tracking using non-target chemical data. Environ. Sci. Technol. 2022, 56 (7), 4080–4090. DOI: 10.1021/acs.est.1c06655.

License

Important

The Chemical Fingerprinting Workflow Software found in this GitHub repository (the "Software") may be freely used for educational and research purposes by non-profit institutions and United States Federal Government agencies only. See license txt file for more detail.