Grouping of complex substances using analytical chemistry data: A framework for quantitative evaluation and visualization.

ABSTRACT: A detailed characterization of the chemical composition of complex substances, such as products of petroleum refining and environmental mixtures, is greatly needed in exposure assessment and manufacturing. The inherent complexity and variability in the composition of complex substances obfuscate the choices for their detailed analytical characterization. Yet, in lieu of exact chemical composition of complex substances, evaluation of the degree of similarity is a sensible path toward decision-making in environmental health regulations. Grouping of similar complex substances is a challenge that can be addressed via advanced analytical methods and streamlined data analysis and visualization techniques. Here, we propose a framework with unsupervised and supervised analyses to optimally group c

SUBMITTER: Onel M 

PROVIDER: S-EPMC6786635 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature