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HypCal, a general-purpose computer program for the determination of standard reaction enthalpy and binding constant values by means of calorimetry

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Abstract

The program HypCal has been developed to provide a means for the simultaneous determination, from data obtained by isothermal titration calorimetry, of both standard enthalpy of reaction and binding constant values. The chemical system is defined in terms of species of given stoichiometry rather than in terms of binding models (e.g., independent or cooperative). The program does not impose any limits on the complexity of the chemical systems that can be treated, including competing ligand systems. Many titration curves may be treated simultaneously. HypCal can also be used as a simulation program when designing experiments. The use of the program is illustrated with data obtained with nicotinic acid (niacin, pyridine-3 carboxylic acid). Preliminary experiments were used to establish the rather different titration conditions for the two sets of titration curves that are needed to determine the parameters for protonation of the carboxylate and amine groups.

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Acknowledgments

The University of Catania (FIR 2014, 9DD800, and 018B9A) is gratefully acknowledged for the financial support.

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Authors and Affiliations

  1. Dipartimento di Scienze Chimiche, Università degli Studi di Catania, Viale A. Doria 6, 95125, Catania, Italy

    Giuseppe Arena & Carmelo Sgarlata

  2. 2, Templegate Avenue, Leeds, LS15 0HD, UK

    Peter Gans

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  1. Giuseppe Arena
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  3. Carmelo Sgarlata
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Correspondence to Giuseppe Arena or Carmelo Sgarlata.

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GA and CS declare that they have no conflict of interest. PG is the sole proprietor of Protonic software.

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Arena, G., Gans, P. & Sgarlata, C. HypCal, a general-purpose computer program for the determination of standard reaction enthalpy and binding constant values by means of calorimetry. Anal Bioanal Chem 408, 6413–6422 (2016). https://doi.org/10.1007/s00216-016-9759-6

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  • DOI: https://doi.org/10.1007/s00216-016-9759-6

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