aminoacids


Quantitative structure property relationship (QSPR)


datasets

Latent variable modeling with Principal Component Analysis
(PCA) and Partial Least Squares (PLS) are powerful methods for
visualization, regression, classification, and feature
selection of omics data where the number of variables exceeds
the number of samples and with multicollinearity among
variables. Orthogonal Partial Least Squares (OPLS) enables to
separately model the variation correlated (predictive) to the
factor of interest and the uncorrelated (orthogonal) variation.
While performing similarly to PLS, OPLS facilitates
interpretation. Successful applications of these chemometrics
techniques include spectroscopic data such as Raman
spectroscopy, nuclear magnetic resonance (NMR), mass
spectrometry (MS) in metabolomics and proteomics, but also
transcriptomics data. In addition to scores, loadings and
weights plots, the package provides metrics and graphics to
determine the optimal number of components (e.g. with the R2
and Q2 coefficients), check the validity of the model by
permutation testing, detect outliers, and perform feature
selection (e.g. with Variable Importance in Projection or
regression coefficients). The package can be accessed via a
user interface on the Workflow4Metabolomics.org online resource
for computational metabolomics (built upon the Galaxy
environment).

Etienne A Thevenot

ropls

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

aminoacids function

A data frame with the following parameters:
  <dl>
    <dt><code>AA</code></dt><dd>
      amino acid
    </dd> <dt><code>PIE</code></dt><dd>
      lipophilicity constant of the AA side chain
    </dd> <dt><code>PIF</code></dt><dd>
      lipophilicity constant of the AA side chain
    </dd> <dt><code>DGR</code></dt><dd>
      free energy of transfer of an AA side chain from protein interior
      to water
    </dd> <dt><code>SAC</code></dt><dd>
      water-accessible surface area of AA's calculated by MOLSV
    </dd> <dt><code>MR</code></dt><dd>
      molecular refractivity
    </dd> <dt><code>Lam</code></dt><dd>
      polarity parameter
    </dd> <dt><code>Vol</code></dt><dd>
      molecular volume of AA's calculated by MOLSV
    </dd> <dt><code>DDGTS</code></dt><dd>
      free energy of unfolding of the tryptophane synthase a unit of
      bacteriophage T4 lysosome
    </dd> </dl> 

Format

Source

Quantitative structure property relationship (QSPR)

aminoacids: Amino-Acids Dataset

Description

Usage

Arguments

Value

Format

Source

References