Clustering and Analysis of the NMR Spectra for Selected Organic Compound Mixtures

Abstract

Thirty mixtures (two–component) of NMR Spectra of four organic compounds (Allyl alcohol, Butanol, Carvone and Ethyl Salicylate) in different proportions were made. The mixtures were processed using MestReNova. The resulting data from the mixture was analyzed using two multivariate statistical methods (Cluster observations and Principal component analysis, PCA). The analysis aimed at clustering similar spectra using a simple multivariate statistical method which could be applied to a variable size of data set with a minimum of human input. Also, this work was aimed at identifying the various two-component mixtures that contain a certain concentration of the sample organic compounds which could be classified as a cluster.