natelgrw commited on
Commit
52624b2
·
1 Parent(s): e60ce9d

Update data/README.md

Browse files
Files changed (1) hide show
  1. data/README.md +23 -1
data/README.md CHANGED
@@ -10,4 +10,26 @@ Each data entry in the ReTiNA-1 dataset is comprised of 8 columns. Examples and
10
  | 3 | column | ('RP', 2.1, 50, 1.7) | ```tuple``` | Details on the LC-MS column used, with the 1st element representing the column type - HILIC ('HI') vs. reverse phase ('RP'). The 2nd and 3rd elements represent the internal column diameter and column length, in mm. The third element represents the stationary phase particle width, in µm. |
11
  | 4 | flow_rate | 0.25 | ```float``` | The solvent front flow rate, measured in mL/min. |
12
  | 5 | temp | 40.0 | ```float``` | The column temperature, measured in degrees Celsius. |
13
- | 6 | source | massbank | ```str``` | The source the data was extract from. |
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
10
  | 3 | column | ('RP', 2.1, 50, 1.7) | ```tuple``` | Details on the LC-MS column used, with the 1st element representing the column type - HILIC ('HI') vs. reverse phase ('RP'). The 2nd and 3rd elements represent the internal column diameter and column length, in mm. The third element represents the stationary phase particle width, in µm. |
11
  | 4 | flow_rate | 0.25 | ```float``` | The solvent front flow rate, measured in mL/min. |
12
  | 5 | temp | 40.0 | ```float``` | The column temperature, measured in degrees Celsius. |
13
+ | 6 | source | massbank | ```str``` | The source the data was extract from. |
14
+
15
+ ## 📋 Data Sources
16
+
17
+ [DynaStl](https://doi.org/10.3390/metabo9050085): A Dynamic Retention Time Database for Steroidomics
18
+
19
+ - 188 compound-environment combinations
20
+ - 188 unique compounds
21
+ - 1 unique LC-MS setup environment
22
+
23
+ ```
24
+ @article{nguyen2019retention,
25
+ title={Recent Advances and Tools for Retention Time Prediction in Liquid Chromatography–Mass Spectrometry},
26
+ author={Nguyen, Duy Hoa and Nguyen, Chi-Hoon and Mamitsuka, Hiroshi},
27
+ journal={Metabolites},
28
+ volume={9},
29
+ number={5},
30
+ pages={85},
31
+ year={2019},
32
+ publisher={MDPI},
33
+ doi={10.3390/metabo9050085}
34
+ }
35
+ ```