alkanes: Methylalkanes Retention Index Dataset

In wind22zhu/enpls1.2: Ensemble Partial Least Squares Regression

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

Yizeng Liang, Dalin Yuan, Qingsong 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)

wind22zhu/enpls1.2 documentation built on May 4, 2019, 6:31 a.m.