Patent ID: 6922645

Claim:
A method for analyzing multivariate spectral data, comprising the steps of: a) creating a calibration model for a calibration set of multivariate spectral data A by: i) obtaining a set of reference component values C representative of at least one of the spectrally active components in the calibration set of multivariate spectral data A, ii) estimating pure-component spectra {circumflex over (K)} for the at least one of the spectrally active components according to {circumflex over (K)}=(C T C) −1 C T A=C + A, iii) estimating a set of component values Ĉ using the estimated pure-component spectra {circumflex over (K)} according to Ĉ=A{circumflex over (K)} T ({circumflex over (K)}{circumflex over (K)} T ) −1 =A({circumflex over (K)} T ) + , iv) obtaining component residuals E c according to E c =Ĉ−C; v) augmenting the set of reference component values C with a vector of the component residuals E c to obtain a set of augmented component values {tilde over (C)}, and vi) obtaining augmented pure-component spectra {tilde over({circumflex over (K)})} from the set of augmented component values {tilde over (C)} according to {tilde over({circumflex over (K)})}=({tilde over (C)} T {tilde over (C)}) −1 {tilde over (C)} T A={tilde over (C)} + A; and b) predicting a set of component values {tilde over(Ĉ)} for a prediction set of multivariate spectral data A P according to {tilde over(Ĉ)}=A P {tilde over({circumflex over (K)})} T ({tilde over({circumflex over (K)})}{tilde over({circumflex over (K)})} T ) −1 =A P ({tilde over({circumflex over (K)})} T ) + .