MACSPEC--a software system for fully automatic processing and analysis of large series of NMR spectra

In vivo NMR spectroscopy often accumulates a large number of spectra (typically 100 individual files or even more) to follow metabolic changes with high time-resolution. The analysis of these spectra is very time-consuming for the spectroscopist and, furthermore, it requires the spectrometer's computer, needed for control of experiments. Here we report the software system MACSPEC developed for automatic processing and analysis of large series of individual NMR spectra on a peripheral personal computer. With this software the spectrometer's computer is kept available for experiments, and the necessary interaction of the spectroscopist is limited to a definition of the processing conditions at the beginning of the data analysis.