aminoacids: Amino-Acids Dataset

In ropls: PCA, PLS(-DA) and OPLS(-DA) for multivariate analysis and feature selection of omics data

Description

Quantitative structure property relationship (QSPR)

Format

A data frame with the following parameters:

• AA amino acid

• PIE lipophilicity constant of the AA side chain

• PIF lipophilicity constant of the AA side chain

• DGR free energy of transfer of an AA side chain from protein interior to water

• SAC water-accessible surface area of AA's calculated by MOLSV

• MR molecular refractivity

• Lam polarity parameter

• Vol molecular volume of AA's calculated by MOLSV

• DDGTS free energy of unfolding of the tryptophane synthase a unit of bacteriophage T4 lysosome

Value

Data frame (numeric type except the first column, which can be transformed into row names) with 19 rows and the 9 columns contaning information about amino acids. For details see the 'Format' section above.

Source

'aminoacids' dataset.

References

Wold et al. (2001). PLS-regression: a basic tool of chemometrics. Chemometrics and Intelligent Laboratory Systems. 58:109-130.

ropls documentation built on Nov. 8, 2020, 7:46 p.m.