Patent ID: 7277807

Claim:
A method of automated discarding of outliers in a set of spectra obtained by spectroscopy, the spectroscopy yielding spectra, such as NMR spectra, containing signals or peaks whose intensities or areas are proportional to component concentrations, comprising the steps of: a) selecting a principal spectral range; b) recording a plurality of principal spectra in said principal spectral range; c) obtaining a reference principal spectrum in said principal spectral range; d) carrying out, for each one of said principal spectra, a bin-wise division of the principal spectrum by said reference principal spectrum to obtain a corresponding set of spectral quotients; e) calculating, for at least one of said principal spectra, an associated set of statistical measures derived from the corresponding set of spectral quotients, said set of statistical measures corresponding to a principal spectrum comprising the median of its spectral quotients and an interquartile difference obtained by subtracting the first quartile of its spectral quotients from the third quartile of its spectral quotients; f) carrying out, for at least one of said sets of statistical measures, an outlier detection test to determine whether the principal spectrum associated therewith is an outlier; and g) discarding said principal spectrum if it has been determined to be an outlier.