HypNMR HypNMR2008

Equilibrium constants from averaged chemical shifts

©2008 Protonic Software

HypNMR is a program that may be used to determine equilibrium constants from chemical shifts in NMR spectra. It is assumed that the equilibrium is attained rapidly on the NMR time-scale such that the chemical shift for a given nucleus is a mol fraction-weighted average over all of the chemical species in which the nucleus is present. Data input is comprised of the frequencies (i.e. chemical shifts) of the NMR peaks in relation to the analytical concentrations of reagents in the solution and (optionally) its pH (or pD). The program can handle data in which the chemical shift(s) of one or more nuclei may be assigned in some spectra and not in others.

The refinement process yields the values of both the equilibrium constants and the individual chemical shifts of each nucleus in each chemical compound. For further details concerning the way the program works see C. Frassineti, S. Ghelli, P. Gans, A. Sabatini, M.S. Moruzzi and A. Vacca, "Nuclear Magnetic Resonance as a Tool for Determining Protonation Constants of Natural Polyprotic Bases in Solution", Analytical Biochemistry, 231, 374-382 (1995). view paper (requires Acrobat reader)

See also C. Frassineti, L. Alderighi, P. Gans, A. Sabatini, A.Vacca, S. Ghelli, "Determination of protonation constants of some fluorinated polyamines by means of 13C NMR data processed by the new computer program HypNMR2000. Protonation sequence in polyamines", Anal. Bioanal. Chem., 376,: 1041-1052 (2003). view paper (requires Acrobat reader)

The general structure of this program is the same as the structure of Hyperquad.

Data pre-processing modules

Stability constant refinement

Analysis of results

Ancillary material

The package includes 4 sets of sample data: ligand protonation, metal binding, dimerization, host-guest interaction. There is also a detailed Help file which has descriptions of all the program's functions.

System requirements

HypNMR designed to run on a PC under the Windows95/98/NT/2000/XP/Vista/7/8 operating systems. There are no specific system requirements, but a screen resolution greater than 800*600 pixels is desirable in order to permit interactive preliminary data fitting.

What's new in HypNMR2008

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