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Data availability
The downloadable molecular standards METLIN-CCS database reported in this article are freely available at METLIN (https://metlin.scripps.edu/), the XCMS online data repository (https://xcmsonline.scripps.edu/) and PanoramaWeb (https://panoramaweb.org/ccs-library.url). The ion mobility data conversion to CCS values software is available at Skyline (https://skyline.ms/skyline.url).
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Acknowledgements
The authors appreciate the assistance of Bruker in facilitating the timsTOF data acquisition. We also thank Ulrike Schweiger-Hufnagel (Bruker) for her invaluable support during this process. E.S.B. acknowledges support from the US National Institute of Environmental Health Sciences (P42 ES027704), US National Institute of General Medicinal Sciences (RO1 GM141277 and RM1 GM145416) and US Environmental Protection Agency (STAR RD 84003201). This research was also partially funded by US National Institutes of Health grants R24 GM141156 (M.M.), P30 AG013280 (M.M), R35 GM130385 (G.S.) and U01 CA235493 (G.S.).
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E.S.B., H.M.H., G.S., conceptualization; C.H., H.M.H., W.U., methodology; C.H., H.M.H., W.U., E.S.B., validation; C.H., W.U., formal analysis; G.S., resources; A.A., B.P. M.M., B.M., data curation; A.A., B.P. M.M., B.M., informatics; A.A., B.P. M.M., B.M., software; C.H., W.U., A.A., investigation; E.S.B. and G.S., manuscript preparation; E.S.B., C.H., G.S., figures; E.S.B., R.P., G.S., reviewing and editing manuscript; E.S.B., G.S., management and supervision of project; E.S.B., G.S., funding.
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Nature Methods thanks the anonymous reviewers for their contribution to the peer review of this work.
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Baker, E.S., Hoang, C., Uritboonthai, W. et al. METLIN-CCS: an ion mobility spectrometry collision cross section database. Nat Methods 20, 1836–1837 (2023). https://doi.org/10.1038/s41592-023-02078-5
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DOI: https://doi.org/10.1038/s41592-023-02078-5
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