README.md

metadata

language:
  - zxx
license: cc-by-4.0
tags:
  - chemistry
  - mass-spectrometry
  - isotopic-patterns
  - chlorine
  - tabular
pretty_name: Cl-Containing Compound (MS1 Features)
size_categories:
  - 100K<n<1M
source_datasets:
  - PubChem (molecular formulas)
task_categories:
  - tabular-classification
configs:
  - config_name: default
    data_files:
      - split: train
        path: 80%_618272_train_binary.rds
      - split: test
        path: 20%_154568_test_binary.rds
dataset_info:
  features:
    - name: mz0
      dtype: float32
    - name: int2_o_int0
      dtype: float32
    - name: int1_o_int0
      dtype: float32
    - name: RI2_RI1
      dtype: float32
    - name: mz_2_0
      dtype: float32
    - name: mz_1_0
      dtype: float32
    - name: has_cl
      dtype: int8
  config_name: default

Dataset Summary

Binary classification of chlorine presence from simulated MS1 isotopic features (mz0, int2_o_int0, int1_o_int0, RI2_RI1, mz_2_0, mz_1_0). Splits: 80% train (618,272), 20% test