Application of chemometric analysis to complexity in isothermal calorimetric data

O'Neill, M.A.A., Beezer, A.E., Tetteh, J., Gaisford, S. and Dhuna, M. (2007) Application of chemometric analysis to complexity in isothermal calorimetric data. Journal of Physical Chemistry B, 111 (28). pp. 8154-8149. 10.1021/jp0700985 .

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DOI: 10.1021/jp0700985


The interpretation of complexity in isothermal calorimetric data is demanding. The observed power signal is a composite of the powers arising from each of the individual events occurring (which can involve physical, as well as chemical, change). The challenge, therefore, lies in deconvoluting the observed data into their component parts. Here, we discuss the potential use of chemometric analysis, because it offers the significant advantage of being model-free, using principal component analysis to deconvolute data. Using model data, we discovered that the software required a minimum trivariate data matrix to be constructed. Two variables, power and time, were available from the raw data. Selection of a third variable was more problematic, but it was found that by running multiple experiments the small variation in the number of moles of compound in each experiment was sufficient to allow a successful analysis. In general we noted that it required a minimum 2n + 2 repeat experiments to allow analysis (where n is the number of reaction processes). The data outputted from the chemometric software were of the form intensity (arbitrary units) versus time, reflecting the fact that the software was written for analysis of spectroscopic data. We provide a mathematical treatment of the data that allows recovery of both reaction enthalpy and rate constants. The study demonstrates that chemometric analysis is a promising approach for the interpretation of complex calorimetric data.

Item Type:Article
Additional Information:Full text available in print and electronically from the School of Pharmacy Library.
Departments, units and centres:Department of Pharmaceutics > Department of Pharmaceutics
ID Code:926
Journal or Publication Title:Journal of Physical Chemistry B
Deposited By:Library Staff
Deposited On:20 May 2008 15:14
Last Modified:26 May 2011 16:35

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