Metabolomics Datasets for Optimization of Pre-Processing from Metabolomics Workbench and MetaboLights repositories or from original R packages. FIMS or semi-targeted experiments are not considered. All data were collected from LC-HRMS instruments (except MTBLS 2483 - LC-LRMS). All missing values were coded as gaps. Non-informative columns and samples were preliminarily deleted. The table contains key information about datasets: file name, source link, label for LC/MS run order, number of batches, total number of factors and two columns with structure of factors.
| File Name | Source | Run Order | Batch | Total Factors | Numeric Factors | Categorical Factors | Number of: Samples/Features/QCs |
|---|---|---|---|---|---|---|---|
| MTBLS 146 | Link | + | 2 | 3 | 2 | 1 (5 levels) | 217/1312/57 |
| MTBLS 664 C18 neg | Link | + | 4 | 1 | 0 | 1 (3 levels) | 456/5142/30 |
| MTBLS 664 HILIC pos | Link | + | 4 | 1 | 0 | 1 (3 levels) | 456/6906/30 |
| MTBLS 665 C18 neg | Link | + | 2 | 2 | 0 | 2 (4, 2 levels) | 192/6671/12 |
| MTBLS 665 HILIC pos | Link | + | 2 | 2 | 0 | 2 (4, 2 levels) | 192/8197/12 |
| MTBLS 2483 | Link | + | 15 | 3 | 1 | 2 (2, 2 levels) | 1447/83/163 |
| MW 387 | Link | + | 1 | 1 | 0 | 1 (2 levels) | 276/708/26 |
| MW 1200 RP | Link | + | 7 | 0 | 0 | 0 | 320/5244/42 |
| MW 1200 HILIC | Link | + | 7 | 0 | 0 | 0 | 319/10371/42 |
| MW 1682 | Link | + | 13 | 4 | 2 | 2 (2, 2 levels) | 311/982/63 |
| MW 1722 | Link | + | 2 | 2 | 0 | 2 (2, 2 levels) | 110/194/32 |
| Amide_data WaveICA | Link | + | 4 | 1 | 0 | 1 (2 levels) | 729/6969/85 |
| Amide_data WaveICA 2.0 | Link | + | 3 | 1 | 0 | 1 (2 levels) | 642/6461/74 |
| Set_1 BatchCorrMetabolomics | Link | + | 6 | 0 | 0 | 0 | 761/567/51 |
| OneBatchData batchCorr | Link | + | 1 | 0 | 0 | 0 | 34/11284/18 |
| ThreeBatchData batchCorr | Link | + | 3 | 0 | 0 | 0 | 90/11815/48 |
| SERRF | Link | + | 4 | 0 | 0 | 0 | 1287/268/125 |
Please send any comment, suggestion or question you may have to the author (Dr. Ivan Plyushchenko), email: plyushchenko.ivan@gmail.com.