Foodinformatics: Quantitative Structure‐Property Relationship Modeling of Volatile Organic Compounds in Peppers

Abstract:

Abstract The aim of this work was the foodinformatic (chemoinformatic) modeling of volatile organic compounds (VOCs) of different samples of peppers based on a quantitative structure‐property relationship (QSPR) for the retention indices of 273 identified compounds. The experimental retention indices were measured by means of comprehensive two‐dimensional gas chromatography combined with quadrupole‐mass spectrometry (GC × GC/qMS) using the BPX5 and BP20 column coupled system. All the VOCs were represented by means of both conformation‐independent molecular descriptors and molecular fingerprints calculated in the Dragon and PaDEL‐Descriptor software. The dataset was divided into training, validation and test sets of molecules according to the Balanced Subsets Method (BSM). Subsequently, the V‐WSP unsupervised variable reduction method was used to reduce the presence of …

Año de publicación:

2019

Keywords:

Fuente:

google