Table 1.
Chromatographic conditions, source and number of included molecules for datasets used in this study
| Dataset | Source | Molecules | Column specifications | Mobile phase A | Mobile phase B | Run Time (min) | LC gradient (t[min], flow rate[mL/min], %B) | Column tem. (°C) |
|---|---|---|---|---|---|---|---|---|
| CM 01 | MCMRT | 335 | ACQUITY PRIMER HSS T3 (100 × 2.1 mm, 1.8 μm) | 90% H2O + 10% MeOH + 0.01% FA + 5 mM NH4COOH | MeOH + 0.01% FA + 5 mM NH4COOH | 10 | (0, 0.2, 5), (1, 0.2, 5), (2, 0.2, 40), (6, 0.2, 100), (8, 0.2, 100), (8.1, 0.2, 5), (10, 0.2, 5) | 30 |
| CM 02 | MCMRT | 335 | Acclaim RSLC 120 C18 (100 × 2.1 mm, 2.2 μm) | 90% H2O + 10% MeOH + 0.01% FA + 5 mM NH4COOH | MeOH + 0.01% FA + 5 mM NH4COOH | 15 | (0, 0.3, 0), (2, 0.3, 0), (10, 0.3, 100), (12, 0.3, 100), (12.1, 0.3, 0), (15.1, 0.3, 0) | 30 |
| CM 03 | MCMRT | 335 | Acclaim RSLC 120 C18 (100 × 2.1 mm, 2.2 μm) | 90% H2O + 10% MeOH + 0.01% FA + 5 mM NH4COOH | MeOH + 0.01% FA + 5 mM NH4COOH | 21 | (0, 0.2, 1), (1, 0.2, 1), (3, 0.2, 39), (14, 0.4, 99), (16, 0.48, 99), (16.1, 0.2, 1), (21, 0.2, 1) | 30 |
| CM 04 | MCMRT | 335 | Thermo Hypersil GOLD (100 × 2.1 mm, 1.9 μm) | 90% H2O + 10% MeOH + 0.01% FA + 5 mM NH4COOH | MeOH + 0.01% FA + 5 mM NH4COOH | 21 | (0, 0.2, 1), (1, 0.2, 1), (3, 0.2, 39), (14, 0.4, 99), (16, 0.48, 99), (16.1, 0.2, 1), (21, 0.2, 1) | 30 |
| CM 05 | MCMRT | 335 | ACQUITY BEH C18 (100 × 2.1 mm, 1.7 μm) | 90% H2O + 10% MeOH + 0.01% FA + 5 mM NH4COOH | MeOH + 0.01% FA + 5 mM NH4COOH | 21 | (0, 0.2, 1), (1, 0.2, 1), (3, 0.2, 39), (14, 0.4, 99), (16, 0.48, 99), (16.1, 0.2, 1), (21, 0.2, 1) | 40 |
| CM 06 | MCMRT | 335 | ACQUITY PRIMER HSS T3 (100 × 2.1 mm, 1.8 μm) | 90% H2O + 10% MeOH + 0.01% FA + 5 mM NH4COOH | MeOH + 0.01% FA + 5 mM NH4COOH | 21 | (0, 0.2, 0), (2, 0.2, 0), (4, 0.2, 40), (15, 0.2, 100), (18, 0.2, 100), (18.1, 0.2, 0), (21, 0.2, 0) | 30 |
| CM 07 | MCMRT | 335 | Acclaim RSLC 120 C18 (100 × 2.1 mm, 2.2 μm) | 90% H2O + 10% MeOH + 0.01% FA + 5 mM NH4COOH | MeOH + 0.01% FA + 5 mM NH4COOH | 30 | (0, 0.2, 1), (1, 0.2, 1), (5, 0.2, 39), (21, 0.4, 99), (25 0.48, 99), (25.1, 0.2, 1), (30, 0.2, 1) | 30 |
| CM 08 | MCMRT | 335 | Acclaim RSLC 120 C18 (100 × 2.1 mm, 2.2 μm) | 90% H2O + 10% MeOH + 0.01% FA + 5 mM NH4COOH | MeOH + 0.01% FA + 5 mM NH4COOH | 30 | (0, 0.3, 0), (2, 0.3, 0), (24, 0.3, 100), (27, 0.3, 100), (27.1, 0.3, 0), (15.1, 0.3, 0) | 30 |
| CM 09 | MCMRT | 335 | Thermo Hypersil GOLD (100 × 2.1 mm, 1.9 μm) | 90% H2O + 10% MeOH + 0.01% FA + 5 mM NH4COOH | MeOH + 0.01% FA + 5 mM NH4COOH | 30 | (0, 0.3, 0), (2, 0.3, 0), (24, 0.3, 100), (27, 0.3, 100), (27.1, 0.3, 0), (15.1, 0.3, 0) | 30 |
| CM 10 | MCMRT | 335 | Acclaim RSLC 120 C18 (100 × 2.1 mm, 2.2 μm) | 90% H2O + 10% MeOH + 0.01% FA + 5 mM NH4COOH | MeOH + 0.01% FA + 5 mM NH4COOH | 30 | (0, 0.2, 0), (2, 0.2, 0), (24, 0.2, 100), (27, 0.2, 100), (27.1, 0.2, 0), (15.1, 0.2, 0) | 30 |
| CM 11 | MCMRT | 335 | ACQUITY BEH C18 (100 × 2.1 mm, 1.7 μm) | 90% H2O + 10% MeOH + 0.01% FA + 5 mM NH4COOH | MeOH + 0.01% FA + 5 mM NH4COOH | 30 | (0, 0.2, 0), (2, 0.2, 0), (24, 0.2, 100), (27, 0.2, 100), (27.1, 0.2, 0), (15.1, 0.2, 0) | 30 |
| CM 12 | MCMRT | 335 | Acclaim RSLC 120 C18 (100 × 2.1 mm, 2.2 μm) | 90% H2O + 10% MeOH + 0.01% FA + 5 mM NH4COOH | MeOH + 0.01% FA + 5 mM NH4COOH | 45 | (0, 0.3, 0), (2, 0.3, 0), (38, 0.3, 100), (42, 0.3, 100), (42.1, 0.3, 0), (45.1, 0.3, 0) | 30 |
| CM 13 | MCMRT | 335 | ACQUITY PRIMER HSS T3 (100 × 2.1 mm, 1.8 μm) | 90% H2O + 10% MeOH + 0.01% FA + 5 mM NH4COOH | MeOH + 0.01% FA + 5 mM NH4COOH | 60 | (0, 0.2, 1), (1, 0.2, 1), (12, 0.2, 40), (40, 0.2, 100), (49, 0.2, 100), (50, 0.2, 1), (60, 0.2, 1) | 30 |
| CM 14 | MCMRT | 335 | ACQUITY UPLC HSS T3 (2.1 ×50 mm,1.8 μm) | 90% H2O + 10% MeOH + 0.01% FA + 5 mM NH4COOH | MeOH + 0.01% FA + 5 mM NH4COOH | 60 | (0, 0.2, 1), (1, 0.2, 1), (12, 0.2, 40), (40, 0.2, 100), (49, 0.2, 100), (50, 0.2, 1), (60, 0.2, 1) | 30 |
| CM 15 | MCMRT | 335 | Acclaim 120 C18 (4.6 ×150 mm, 5 μm) | 90% H2O + 10% MeOH + 0.01% FA + 5 mM NH4COOH | MeOH + 0.01% FA + 5 mM NH4COOH | 60 | (0, 1, 5), (1, 1, 5), (12, 1, 40), (40, 1, 100), (49, 1, 100), (50, 1, 5), (60, 1, 5) | 30 |
| CM 16 | MCMRT | 335 | ACQUITY PRIMER HSS T3 (100 × 2.1 mm, 1.8 μm) | 90% H2O + 10% MeOH + 0.01% FA + 5 mM NH4COOH | MeOH + 0.01% FA + 5 mM NH4COOH | 100 | (0, 0.2, 1), (2, 0.2, 1), (40, 0.2, 40), (70, 0.2, 100), (89, 0.2, 100), (90, 0.2, 1), (100, 0.2, 1) | 30 |
| CM 17 | MCMRT | 335 | Thermo Hypersil GOLD (100 × 2.1 mm, 1.9 μm) | H2O + 0.1% FA + 4 mM NH4COOH | MeOH + 0.1% FA + 4 mM NH4COOH | 14 | (0, 0.3,12), (8, 0.3, 95), (9, 0.3, 100), (11, 0.3, 100), (11.1, 0.3, 12), (14, 0.3, 12) | 45 |
| CM 18 | MCMRT | 335 | Thermo Hypersil GOLD (100 × 2.1 mm, 1.9 μm) | H2O + 0.1% FA + 4 mM NH4COOH | MeOH + 0.1% FA + 4 mM NH4COOH | 21 | (0, 0.2, 1), (1, 0.2, 1), (3, 0.2, 39), (14, 0.4, 99), (16, 0.48, 99), (16.1, 0.2, 1), (21, 0.2, 1) | 30 |
| CM 19 | MCMRT | 335 | Acclaim RSLC 120 C18 (100 × 2.1 mm, 2.2 μm) | 90% H2O + 10% MeOH + 0.01% FA + 5 mM NH4COOH | ACN | 21 | (0, 0.2, 1), (1, 0.2, 1), (3, 0.2, 39), (14, 0.4, 99), (16, 0.48, 99), (16.1, 0.2, 1), (21, 0.2, 1) | 30 |
| CM 20 | MCMRT | 330 | ACQUITY PRIMER HSS T3 (100 × 2.1 mm, 1.8 μm) | H2O + 0.1% FA | ACN + 0.1% FA | 20 | (0, 0.5, 2), (2, 0.5, 2), (15, 0.5, 99), (17, 0.5, 99), (18, 0.5, 2), (20, 0.5, 2) | 30 |
| CM 21 | MCMRT | 330 | Thermo Hypersil GOLD (100 × 2.1 mm, 1.9 μm) | H2O + 0.1% FA | ACN + 0.1% FA | 21 | (0, 0.2, 1), (1, 0.2, 1), (3, 0.2, 39), (14, 0.4, 99), (16, 0.48, 99), (16.1, 0.2, 1), (21, 0.2, 1) | 30 |
| CM 22 | MCMRT | 330 | ACQUITY PRIMER HSS T3 (100 × 2.1 mm, 1.8 μm) | H2O + 0.1% FA | ACN + 0.1% FA | 45 | (0, 0.2, 5), (2, 0.2, 5), (10, 0.2, 40), (35, 0.2, 100), (39, 0.2, 100), (40, 0.2, 5), (45, 0.2, 5) | 30 |
| CM 23 | MCMRT | 330 | ACQUITY UPLC HSS T3 (2.1 × 50 mm,1.8 μm) | H2O + 0.1% FA | ACN + 0.1% FA | 45 | (0, 0.2, 5), (2, 0.2, 5), (10, 0.2, 40), (35, 0.2, 100), (39, 0.2, 100), (40, 0.2, 5), (45, 0.2, 5) | 30 |
| CM 24 | MCMRT | 330 | Acclaim 120 C18 (4.6 × 150 mm, 5 μm) | H2O + 0.1% FA | ACN + 0.1% FA | 45 | (0, 1, 5), (2, 1, 5), (10, 1, 40), (35, 1, 100), (39, 1, 100), (40, 1, 5), (45, 1, 5) | 30 |
| CM 25 | MCMRT | 343 | ACQUITY PRIMER HSS T3 (100 × 2.1 mm, 1.8 μm) | H2O + 5 mM NH4CH2COOH | ACN + 5 mM NH4CH2COOH | 20 | (0, 0.2, 5), (1, 0.2, 5), (7, 0.2, 40), (14, 0.2, 100), (18, 0.2, 100), (18.1, 0.2, 5), (20, 0.2, 5) | 30 |
| CM 26 | MCMRT | 343 | ACQUITY UPLC HSS T3 (2.1 × 50 mm,1.8 μm) | H2O + 5 mM NH4CH2COOH | ACN + 5 mM NH4CH2COOH | 20 | (0, 0.2, 5), (1, 0.2, 5), (7, 0.2, 40), (14, 0.2, 100), (18, 0.2, 100), (18.1, 0.2, 5), (20, 0.2, 5) | 30 |
| CM 27 | MCMRT | 343 | ACQUITY PRIMER HSS T3 (100 × 2.1 mm, 1.8 μm) | H2O + 5 mM NH4CH2COOH | ACN + 5 mM NH4CH2COOH | 20 | (0, 0.2, 5), (2, 0.2, 5), (6, 0.2, 40), (20, 0.2, 100), (25, 0.2, 100), 26, 0.2, 5), (30, 0.2, 5) | 30 |
| CM 28 | MCMRT | 343 | ACQUITY UPLC HSS T3 (2.1 × 50 mm,1.8 μm) | H2O + 5 mM NH4CH2COOH | ACN + 5 mM NH4CH2COOH | 30 | (0, 0.2, 5), (2, 0.2, 5), (6, 0.2, 40), (20, 0.2, 100), (25, 0.2, 100), 26, 0.2, 5), (30, 0.2, 5) | 30 |
| CM 29 | MCMRT | 343 | Acclaim 120 C18 (4.6 × 150 mm, 5 μm) | H2O + 5 mM NH4CH2COOH | ACN + 5 mM NH4CH2COOH | 30 | (0, 1, 5), (2, 1, 5), (6, 1, 40), (20, 1, 100), (25, 1, 100), 26, 1, 5), (30, 1, 5) | 30 |
| CM 30 | MCMRT | 343 | Acclaim RSLC 120 C18 (100 × 2.1 mm, 2.2 μm) | H2O + 5 mM NH4COOH | ACN + 5 mM NH4COOH | 21 | (0, 0.2, 1), (1, 0.2, 1), (3, 0.2, 39), (14, 0.4, 99), (16, 0.48, 99), (16.1, 0.2, 1), (21, 0.2, 1) | 30 |
| CM 03p | Aalizadeh, et al. 9 | 1820 | Acclaim RSLC 120 C18 (100 × 2.1 mm, 2.2 μm) | 90% H2O + 10% MeOH + 0.01% FA + 5 mM NH4COOH | MeOH + 0.01% FA + 5 mM NH4COOH | 21 | (0, 0.2, 1), (1, 0.2, 1), (3, 0.2, 39), (14, 0.4, 99), (16, 0.48, 99), (16.1, 0.2, 1), (21, 0.2, 1) | 30 |