title: Assuring specificity for a multivariate near-infrared (NIR) calibration: the example of the Chambersburg Shoot-out 2002 data set.
abstract: 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.
authors.affiliation: knnirs@comcast.net
authors.forename: Karl H
authors.initials: KH
authors.lastname: Norris
authors.forename: Gary E
authors.initials: GE
authors.lastname: Ritchie
mesh_terms: 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
chemical_list: D004364:Pharmaceutical Preparations; D013607:Tablets