Advanced search
2 files | 4.11 MB Add to list

Generalized calibration across liquid chromatography setups for generic prediction of small-molecule retention times

Robbin Bouwmeester (UGent) , Lennart Martens (UGent) and Sven Degroeve (UGent)
(2020) ANALYTICAL CHEMISTRY. 92(9). p.6571-6578
Author
Organization
Abstract
Accurate prediction of liquid chromatographic retention times from small-molecule structures is useful for reducing experimental measurements and for improved identification in targeted and untargeted MS. However, different experimental setups (e.g., differences in columns, gradients, solvents, or stationary phase) have given rise to a multitude of prediction models that only predict accurate retention times for a specific experimental setup. In practice this typically results in the fitting of a new predictive model for each specific type of setup, which is not only inefficient but also requires substantial prior data to be accumulated on each such setup. Here we introduce the concept of generalized calibration, which is capable of the straightforward mapping of retention time models between different experimental setups. This concept builds on the database-controlled calibration approach implemented in PredRet and fits calibration curves on predicted retention times instead of only on observed retention times. We show that this approach results in substantially higher accuracy of elution-peak prediction than is achieved by setup-specific models.
Keywords
Analytical Chemistry, IDENTIFICATION, SELECTION, METABOLOMICS, LEARN

Downloads

  • 20200114905844v1 1.pdf
    • full text (Author's original)
    • |
    • open access
    • |
    • PDF
    • |
    • 871.58 KB
  • (...).pdf
    • full text (Published version)
    • |
    • UGent only
    • |
    • PDF
    • |
    • 3.24 MB

Citation

Please use this url to cite or link to this publication:

MLA
Bouwmeester, Robbin, et al. “Generalized Calibration across Liquid Chromatography Setups for Generic Prediction of Small-Molecule Retention Times.” ANALYTICAL CHEMISTRY, vol. 92, no. 9, 2020, pp. 6571–78, doi:10.1021/acs.analchem.0c00233.
APA
Bouwmeester, R., Martens, L., & Degroeve, S. (2020). Generalized calibration across liquid chromatography setups for generic prediction of small-molecule retention times. ANALYTICAL CHEMISTRY, 92(9), 6571–6578. https://doi.org/10.1021/acs.analchem.0c00233
Chicago author-date
Bouwmeester, Robbin, Lennart Martens, and Sven Degroeve. 2020. “Generalized Calibration across Liquid Chromatography Setups for Generic Prediction of Small-Molecule Retention Times.” ANALYTICAL CHEMISTRY 92 (9): 6571–78. https://doi.org/10.1021/acs.analchem.0c00233.
Chicago author-date (all authors)
Bouwmeester, Robbin, Lennart Martens, and Sven Degroeve. 2020. “Generalized Calibration across Liquid Chromatography Setups for Generic Prediction of Small-Molecule Retention Times.” ANALYTICAL CHEMISTRY 92 (9): 6571–6578. doi:10.1021/acs.analchem.0c00233.
Vancouver
1.
Bouwmeester R, Martens L, Degroeve S. Generalized calibration across liquid chromatography setups for generic prediction of small-molecule retention times. ANALYTICAL CHEMISTRY. 2020;92(9):6571–8.
IEEE
[1]
R. Bouwmeester, L. Martens, and S. Degroeve, “Generalized calibration across liquid chromatography setups for generic prediction of small-molecule retention times,” ANALYTICAL CHEMISTRY, vol. 92, no. 9, pp. 6571–6578, 2020.
@article{8668333,
  abstract     = {Accurate prediction of liquid chromatographic retention times from small-molecule structures is useful for reducing experimental measurements and for improved identification in targeted and untargeted MS. However, different experimental setups (e.g., differences in columns, gradients, solvents, or stationary phase) have given rise to a multitude of prediction models that only predict accurate retention times for a specific experimental setup. In practice this typically results in the fitting of a new predictive model for each specific type of setup, which is not only inefficient but also requires substantial prior data to be accumulated on each such setup. Here we introduce the concept of generalized calibration, which is capable of the straightforward mapping of retention time models between different experimental setups. This concept builds on the database-controlled calibration approach implemented in PredRet and fits calibration curves on predicted retention times instead of only on observed retention times. We show that this approach results in substantially higher accuracy of elution-peak prediction than is achieved by setup-specific models.},
  author       = {Bouwmeester, Robbin and Martens, Lennart and Degroeve, Sven},
  issn         = {0003-2700},
  journal      = {ANALYTICAL CHEMISTRY},
  keywords     = {Analytical Chemistry,IDENTIFICATION,SELECTION,METABOLOMICS,LEARN},
  language     = {eng},
  number       = {9},
  pages        = {6571--6578},
  title        = {Generalized calibration across liquid chromatography setups for generic prediction of small-molecule retention times},
  url          = {http://dx.doi.org/10.1021/acs.analchem.0c00233},
  volume       = {92},
  year         = {2020},
}

Altmetric
View in Altmetric
Web of Science
Times cited: