True accuracy of near infrared spectroscopy and its dependence on precision of reference data

摘要

A more precise estimate of the accuracy of near infrared (NIR) spectroscopy is obtained when the measured standard errors of cross validation (SECV) and prediction (SEP) are corrected for imprecision of the reference data. The significance of correction increases with increasing imprecision of reference data. Very high precision of reference data obtained through replicate analyses under reproducibility conditions may not be the optimal goal for the development of calibration equations. In a situation of limited resources, the precision of the reference data should be related to the obtainable accuracy of the spectroscopic system. Investigation of several routine applications based on the partial least-squares (PLS) regression technique showed that increased precision of calibration data only resulted in marginal improvements in true accuracy if the total standard error of reference results from the beginning was less than the estimated true accuracy of the corresponding NIR calibration.