qNMRutility

This program is intended to help with the quantification of NMR signals (both in liquid and solid state) relative to an internal reference and to help provide reasonable error estimates.

qNMRutility is a free piece of software published under the GPL. It is written in TCL/TK. TCL source files and binary versions for linux and MS Windows can be downloaded below. Binary distributions were compiled with the program freewrap. If you make use of this program, we would appreciate if you cite the reference given below.

Minimum of information the user needs to provide:

• mass of reference sample and the to-be-analyzed sample
• sum formula of the reference sample
• number of formula units the reference peak corresponds to
• peak areas (obtained for example by integration or deconvolution)

Features:

• calculation of analyte/mass in mmol/g
• backprediction of peak areas to tau equals zero for spin-echo experiments (see reference below)
• simple statistics if multiple peak area pairs are given
• error propagation
• compensation for resonance-offset effects
• approximative error-treatment for phase error for spectra with limited resolution

Reference:

Screenshots: