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Datasets:
natelgrw
/
ReTiNA

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csv
Size:
100K - 1M
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natelgrw commited on
Commit
e1ce015
·
1 Parent(s): 533a628

adding methods

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Files changed (4) hide show
  1. .DS_Store +0 -0
  2. README.md +1 -1
  3. data/.DS_Store +0 -0
  4. data/setups/lcms_setups.csv +3 -0
.DS_Store CHANGED
Binary files a/.DS_Store and b/.DS_Store differ
 
README.md CHANGED
@@ -24,7 +24,7 @@ The ReTiNA dataset contains:
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  - Experimentally measured retention times, in seconds, curated from public datasets, benchmark papers, and literature
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  - 160 calculated chemical descriptors for 641,647 unique compounds and 6 unique solvents
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- 91 distinct LC-MS setup environments are used in ReTiNA. Each environment consists of:
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  - Solvent mixtures A and B, consisting of solvents and solvent additives contributing to pH
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  - The mobile phase gradient used, defined by the percentage of solvent mixture B over time (min)
 
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  - Experimentally measured retention times, in seconds, curated from public datasets, benchmark papers, and literature
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  - 160 calculated chemical descriptors for 641,647 unique compounds and 6 unique solvents
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+ 80 distinct LC-MS setup environments are used in ReTiNA. Each environment consists of:
28
 
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  - Solvent mixtures A and B, consisting of solvents and solvent additives contributing to pH
30
  - The mobile phase gradient used, defined by the percentage of solvent mixture B over time (min)
data/.DS_Store CHANGED
Binary files a/data/.DS_Store and b/data/.DS_Store differ
 
data/setups/lcms_setups.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:502796d200955043c309b4b322525d23f066aa3a605fca47f1c9c50ea398b546
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+ size 9958