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RepoRT: a comprehensive repository for small molecule retention times #418

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stitam opened this issue Jul 8, 2024 · 0 comments
Open

RepoRT: a comprehensive repository for small molecule retention times #418

stitam opened this issue Jul 8, 2024 · 0 comments
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@stitam
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stitam commented Jul 8, 2024

Suggested database:

RepoRT: a comprehensive repository for small molecule retention times
https://www.nature.com/articles/s41592-023-02143-z

  1. Feasibility. It seems all data is stored within this GitHub repository. Probably the way forward would be to clone the repository and interact with it locally?

  2. Scope. small molecule liquid chromatography "retention time data as well as rich metadata on chromatographic conditions".

  3. Overlap. I think no overlap at the moment but we get GC data from NIST, so 1. we may want to look into LC data from NIST first, and 2. we may want to harmonise output structures?
@stitam stitam added the data source New data source label Jul 8, 2024
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