Application of cluster analysis to high-throughput multiple data types

QD Chemistry

Cunningham, Gordon John ; Gilmore, Chris

University:University of Glasgow

Department:School of Chemistry

关键词: QD Chemistry;   

Others  :  http://theses.gla.ac.uk/2715/1/2011cunninghamphd.pdf

来源: University of Glasgow

【 摘 要 】

PolySNAP is a program used for analysis of high-throughput powder diffraction data. Theprogram matches diffraction patterns using Pearson and Spearman correlation coefficientsto measure the similarity of the profiles of each pattern with every other pattern, whichcreates a correlation matrix. This correlation matrix is then used to partition the patternsinto groups using a variety of cluster analysis methods. The original version could nothandle any data types other than powder X-ray Diffraction. The aim of this project was toexpand the methods used in PolySNAP to allow it to analyse other data types, in particularRaman spectroscopy, differential scanning calorimetry and infrared spectroscopy data.This involves the preparation of suitable compounds which can be analysed using thesetechniques. The main compounds studied are sulfathiazole, carbamazepine and piroxicam.Some additional studies have been carried out on other datasets, including a test on anunseen dataset to test the efficacy of the methods.The optimal method for clustering any unknown dataset has also been determined.