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RepoRT: a comprehensive repository for small molecule retention times

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Fig. 1: RepoRT, a repository for small molecule retention times.

Data availability

Data are freely available from the dedicated GitHub repository (https://github.com/michaelwitting/RepoRT). Source data are provided with this paper.

Code availability

All code is freely available from the dedicated GitHub repository (https://github.com/michaelwitting/RepoRT).

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Acknowledgements

F.K., M.A.H., and S.B. are supported by Deutsche Forschungsgemeinschaft (BO 1910/23). F.K. and S.B. are supported by the Ministry for Economics, Sciences and Digital Society of Thuringia (Framework ProDigital, DigLeben-5575/10-9). E.-M.H. and M.W. are supported by Deutsche Forschungsgemeinschaft (MW 4382/10-1). We thank everybody who publicly shared their retention time data. We thank J. Büscher for providing and uploading unpublished data. We express particular thanks to J. Stanstrup, who allowed us to integrate data from PredRet into RepoRT.

Author information

Author notes

  1. Martin A. Hoffmann

    Present address: Bright Giant GmbH, Jena, Germany

  2. These authors contributed equally: Fleming Kretschmer, Eva-Maria Harrieder.

Authors and Affiliations

  1. Chair for Bioinformatics, Institute for Computer Science, Friedrich Schiller University Jena, Jena, Germany

    Fleming Kretschmer, Martin A. Hoffmann & Sebastian Böcker

  2. Research Unit Analytical BioGeoChemistry, Helmholtz Zentrum München, Neuherberg, Germany

    Eva-Maria Harrieder & Michael Witting

  3. Metabolomics and Proteomics Core, Helmholtz Zentrum München, Neuherberg, Germany

    Michael Witting

  4. Chair of Analytical Food Chemistry, TU München, Freising, Germany

    Michael Witting

Authors
  1. Fleming Kretschmer
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  2. Eva-Maria Harrieder
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  3. Martin A. Hoffmann
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  4. Sebastian Böcker
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  5. Michael Witting
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Contributions

S.B. and M.W. designed the research. F.K., M.A.H., and M.W. implemented the repository. E.-M.H. manually curated datasets. F.K. and S.B. developed methods for automated error detection. E.-M.H. measured the systematically varying chromatographic parameters of the datasets. F.K. and M.A.H. implemented methods. E.-M.H. and M.W. performed a statistical analysis of the repository content. F.K., E.-M.H., S.B., and M.W. wrote the manuscript.

Corresponding authors

Correspondence to Sebastian Böcker or Michael Witting.

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Competing interests

The authors declare no competing interests.

Peer review

Peer review information

Nature Methods thanks Joshua Rabinowitz and Juho Rousu for their contribution to the peer review of this work.

Supplementary information

Supplementary Information

Supplementary Notes 1–7, Supplementary Figs. 1–6, and Supplementary Tables 1, 4, 6 and 7

Reporting Summary

Supplementary Table 2

Tanaka parameters

Supplementary Table 3

Hydrophobic subtraction model parameters

Supplementary Table 5

Standard column names used in RepoRT

Source data

Source Data Fig. 1

Raw data for panels a,b,c,d,f

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Kretschmer, F., Harrieder, EM., Hoffmann, M.A. et al. RepoRT: a comprehensive repository for small molecule retention times. Nat Methods 21, 153–155 (2024). https://doi.org/10.1038/s41592-023-02143-z

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  • DOI: https://doi.org/10.1038/s41592-023-02143-z

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