alkanes: Methylalkanes Retention Index Dataset

Description Usage Format Details References Examples

Description

Methylalkanes retention index dataset from Liang et, al.

Usage

1
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

1
2
data("alkanes")
str(alkanes)


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