Predicting compound amenability with liquid chromatography-mass spectrometry to improve non-targeted analysis

Description

The dataset and experimental and predicted amenability calls are provided in the supplemental file “Supplemental_ToxCast_PhaseII.xlsx”. PaDEL descriptors were generated for each candidate and amenability predictions were calculated using both ESI+ and ESI- downsampled models. The resulting dataset is available in the supplemental file “Supplemental_Application.xlsx”. It should be noted that the dataset used in this demonstration is biased toward environmentally relevant chemicals, many of which appear in a large number of chemical lists on the Dashboard (see the DATA_SOURCES column in “Supplemental_Application.xlsx” for both ESI+ and ESI-). Training and test datasets were constructed using the PaDEL descriptors and the ESI+ and ESI- endpoint values discussed previously. These training and test sets are provided in the supplemental file “Supplemental_train_test.xlsx”. A list of descriptors is provided in the supplemental file “Supplemental_Descriptors.xlsx”. A similar plot (Figure S1) of variable importance for the ESI+ upsampled model, and a similar plot (Figure S2) of variable importance for the ESI- upsampled model can be found in “Supplemental_Figures.docx”. This dataset is associated with the following publication: Lowe, C., K. Isaacs, A. McEachran, C. Grulke, J. Sobus, E. Ulrich, A. Richard, A. Chao, J. Wambaugh, and A. Williams. Predicting compound amenability with liquid chromatography-mass spectrometry to improve non-targeted analysis. Analytical and Bioanalytical Chemistry. Springer, New York, NY, USA, 413(30): 7495-7508, (2021).

Resources

Name Format Description Link
53 Supplemental_train_test.xlsx https://pasteur.epa.gov/uploads/10.23719/1524095/Supplemental_train_test.xlsx
53 Supplemental_ToxCast_PhaseII.xlsx https://pasteur.epa.gov/uploads/10.23719/1524095/Supplemental_ToxCast_PhaseII.xlsx
53 Supplemental_Descriptors.xlsx https://pasteur.epa.gov/uploads/10.23719/1524095/Supplemental_Descriptors.xlsx
53 Supplemental_Application.xlsx https://pasteur.epa.gov/uploads/10.23719/1524095/Supplemental_Application.xlsx
10 Supplemental_Figures.docx https://pasteur.epa.gov/uploads/10.23719/1524095/Supplemental_Figures.docx

Tags

  • predictive-modeling
  • random-forest
  • non-targeted-analysis
  • mass-spectrometry
  • suspect-screening-analysis
  • machine-learning

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Categories