alkanes {enpls}

Methylalkanes Retention Index Dataset

Description

Methylalkanes retention index dataset from Liang et, al.

Usage

data("alkanes")

Format

A list with 2 components:

• x - data frame with 207 rows (samples) and 21 columns (predictors)

• y - numeric vector of length 207 (response)

Details

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

• E-state indices

• Molecular electricity distance vector index

References

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.

Examples

data("alkanes")
str(alkanes)