Datasets:
metadata
license: cdla-permissive-2.0
task_categories:
- tabular-regression
pretty_name: Gum1_s
tags:
- tabular
- metabolomics
- regression
- Biomedical
- Benchmark
- mass-spectrometry
- volatile-organic-compounds
configs:
- config_name: Gum1_s
data_files:
- split: fold_0_train
path: data/fold_0/train.parquet
- split: fold_0_validation
path: data/fold_0/val.parquet
- split: fold_0_test
path: data/fold_0/test.parquet
- split: fold_1_train
path: data/fold_1/train.parquet
- split: fold_1_validation
path: data/fold_1/val.parquet
- split: fold_1_test
path: data/fold_1/test.parquet
- split: fold_2_train
path: data/fold_2/train.parquet
- split: fold_2_validation
path: data/fold_2/val.parquet
- split: fold_2_test
path: data/fold_2/test.parquet
- split: fold_3_train
path: data/fold_3/train.parquet
- split: fold_3_validation
path: data/fold_3/val.parquet
- split: fold_3_test
path: data/fold_3/test.parquet
- split: fold_4_train
path: data/fold_4/train.parquet
- split: fold_4_validation
path: data/fold_4/val.parquet
- split: fold_4_test
path: data/fold_4/test.parquet
dataset_info:
description: >-
PTR-ToF-MS analysis of chewing gum base material (267 samples, 167 peaks, 27
batches of technical replicates). Regression: predicted value is the
percentage concentration of component 1 in the base material formulation.
S/P=1.60. Features are standard-scaled (StandardScaler). 5-fold
cross-validation splits are batch-aware: all samples sharing the same
measurement batch (IDs field) are kept together in the same fold to prevent
data leakage from technical replicates and batch effects.