In silico assessment of the HPLC-UV response coefficients

A new in silica approach allowing to compute HPLC-UV response coefficients using Time Dependent-Density Functional Theory (TD-DFT) is here reported. Based on the use of a non linear least squares with bound restricted algorithm, this model exploits theoretical and experimental data to simulate UV-visible spectra, the starting point to compute response coefficients. The protocol proposed here is applied to determine the response coefficient between two molecules of pharmaceutical interest. The good results obtained show that this computationally efficient methodology could routinely be used in pharmaceutical industries as analytical tool. (C) 2014 Elsevier B.V. All rights reserved.


Published in:
Computational And Theoretical Chemistry, 1040, 1-5
Year:
2014
Publisher:
Amsterdam, Elsevier Science Bv
ISSN:
2210-271X
Keywords:
Laboratories:




 Record created 2014-08-29, last modified 2018-03-17


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