AIST Apps: User-friendly Apps Designed for Data Informatics Analysis of a Wide Range of Chemical Data

Abstract

This article showcases an example of infrared (IR) spectra analysis with PCA ToolBox. PCA Toolbox is an app designed for informatics analysis. A characteristic feature of PCA Toolbox is that it requires no command input, and users can operate it just using the mouse. With visual support features such as preview displays of data pretreatment, users can easily analyze data without requiring any expertise. Time-dependent IR spectra of binary mixture solution of oleic acid and ethanol were analyzed by PCA ToolBox to demonstrate how this app can be utilized to elucidate subtle but pertinent change in the spectral feature.

graphical abstract