Methylalkanes retention index dataset from Liang et, al.
A list with 2 components:
x - data frame with 207 rows (samples) and 21 columns (predictors)
y - numeric vector of length 207 (response)
This dataset contains 207 methylalkanes' chromatographic retention index (y) which have been modeled by 21 molecular descriptors (x).
Molecular descriptor types:
Chi path, cluster and path/cluster indices
Kappa shape indices
Molecular electricity distance vector index
Yi-Zeng Liang, Da-Lin Yuan, Qing-Song Xu, and Olav Martin Kvalheim. "Modeling based on subspace orthogonal projections for QSAR and QSPR research." Journal of Chemometrics 22, no. 1 (2008): 23–35.