chen1028/

Cl-Containing-Compound

Binary classification of chlorine presence using simulated MS1 isotopic patterns. Inputs are six engineered features; label has_cl indicates Cl-containing (1) vs non-Cl (0).

Simulated MS1 peaks (M, M+1, M+2, M+3, M+4) for PubChem molecular formulas. Counts: 968,442 non-Cl; 386,420 Cl (1Cl: 185,303; 2Cl: 117,566; 3–5Cl: 83,551). Features: mz0, int2_o_int0, int1_o_int0, RI2_RI1, mz_2_0, mz_1_0. Class balancing: downsampled non-Cl… See the full description on the dataset page: https://huggingface.co/datasets/chen1028/Cl-Containing-Compound.