Published July 14, 2019
| Version v1.0
Software
Open
R Notebook for Prediction of Retention Indices of Volatile Organic Compounds in Peppers
Authors/Creators
- 1. University of Plovdiv, Faculty of Chemistry, Department of Analytical and Computer chemistry
Description
Supporting information files for building group contribution models of retention indices of volatile organic compound in peppers. Files TrainSet.csv and TestSet.csv contain the standardized molecular structures and the calculated molecular descriptors used for model building and model testing respectively. The *.Rmd file contains the created R-Notebook. The generated html file is also given.
Notes
The R-Notebook can be run using RStudio platform. Packages used in the Notebook which are not from the basic installation of R are given in the code chunk. The line for installing a specific package should be uncommented. Once installed, the package needs only to be loaded in the system (the command for this is explicitly written in the code chunk).