Create README.md

README.md

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+---
+language:
+- zxx
+license: cc-by-4.0
+tags:
+- chemistry
+- mass-spectrometry
+- isotopic-patterns
+- binary-classification
+- chlorine
+pretty_name: Cl-Containing Compound (MS1 Features)
+size_categories:
+- 100K<n<1M
+source_datasets:
+- PubChem (molecular formulas)
+task_categories:
+- binary-classification
+task_ids:
+- binary-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           # mz of M
+      dtype: float32
+    - name: int2_o_int0   # M+2 / M
+      dtype: float32
+    - name: int1_o_int0   # M+1 / M
+      dtype: float32
+    - name: RI2_RI1       # (M+2/M) - (M+1/M)
+      dtype: float32
+    - name: mz_2_0        # mz(M+2) - mz(M)
+      dtype: float32
+    - name: mz_1_0        # mz(M+1) - mz(M)
+      dtype: float32
+    - name: has_cl        # 1=Cl-containing, 0=non-Cl
+      dtype: int8
+  config_name: default
+---
+
+# Dataset Summary
+Binary classification of chlorine presence based on simulated MS1 isotopic patterns. MS1 peaks (M, M+1, M+2, M+3, M+4) were simulated for PubChem molecular formulas, and six features were engineered: mz0, int2_o_int0, int1_o_int0, RI2_RI1, mz_2_0, mz_1_0. Label has_cl indicates whether the formula contains chlorine.
+
+- Raw counts: 968,442 non-Cl; 386,420 Cl (1Cl: 185,303; 2Cl: 117,566; 3–5Cl: 83,551).
+- Balancing: downsampled non-Cl to 386,420 → total 772,840.
+- Splits: train 618,272 (80%), test 154,568 (20%).
+- Files: 968442_non_cl_filter_S10.rds, 386420_cl_data.rds, 80%_618272_train_binary.rds, 20%_154568_test_binary.rds.
+
+## Citation
+```bibtex
+@article{doi:10.1021/acs.analchem.3c05124,
+  author = {Zhao, Tingting and Wawryk, Nicholas J. P. and Xing, Shipei and Low, Brian and Li, Gigi and Yu, Huaxu and Wang, Yukai and Shen, Qiming and Li, Xing-Fang and Huan, Tao},
+  title = {ChloroDBPFinder: Machine Learning-Guided Recognition of Chlorinated Disinfection Byproducts from Nontargeted LC-HRMS Analysis},
+  journal = {Analytical Chemistry},
+  volume = {96},
+  number = {6},
+  pages = {2590-2598},
+  year = {2024},
+  doi = {10.1021/acs.analchem.3c05124},
+  note = {PMID: 38294426},
+  url = {https://doi.org/10.1021/acs.analchem.3c05124},
+  eprint