Assuring specificity for a multivariate near-infrared (NIR) calibration: the example of the Chambersburg Shoot-out 2002 data set.
A method for demonstrating specificity has been developed for NIR calibrations involving the use of partial least squares (PLS) regressions. The method is demonstrated with near-infrared transmittance data on pharmaceutical tablets. A regression was performed with PLS and the first principal component spectrum is shown to match the spectrum of the active ingredient as well as a spectrum extracted from the original file. A good match demonstrates that the calibration is specific for the active component. The effects on the match for different pretreatments were evaluated.
Norris
Karl H
KH
knnirs@comcast.net
Ritchie
Gary E
GE
D002138:Calibration; D002626:Chemistry, Pharmaceutical / Q000379:methods; D017408:Guidelines as Topic / Q000592:standards; D016018:Least-Squares Analysis; D015999:Multivariate Analysis; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D010602:Pharmacopoeias as Topic; D025341:Principal Component Analysis; D012044:Regression Analysis; D012680:Sensitivity and Specificity; D012984:Software; D019265:Spectroscopy, Near-Infrared / Q000295:instrumentation / Q000379:methods* / Q000592:standards; D013607:Tablets; D013678:Technology, Pharmaceutical / Q000379:methods
D004364:Pharmaceutical Preparations; D013607:Tablets