AUTOMATIC IDENTIFICATION OF COMPOUNDS IN A SAMPLE MIXTURE BY MEANS OF NMR SPECTROSCOPY

摘要

A process for quantitative and qualitative analysis for identifying compounds in a sample mixture involves the identification of a set of reference spectra selected according to a measured condition, e.g. pH, of the sample, which collectively define a composite spectrum which best matches a spectrum produced from the sample. The compounds associated with respective reference spectra of the identified set are the compounds that are determined to be likely to be present in the sample. Quantities of the compounds may be determined from the intensities of certain representative peaks associated with the compounds, relative to the intensity of a peak associated with a reference compound which is unaffected by the measured condition of the sample. Thus, given a test spectrum of a sample and given a set of reference spectra, the process can identify and quantify compounds present in the sample.