title: Quantitative analysis of powder mixtures by Raman spectrometry: the influence of particle size and its correction.
abstract: Particle size distribution and compactness have significant confounding effects on Raman signals of powder mixtures, which cannot be effectively modeled or corrected by traditional multivariate linear calibration methods such as partial least-squares (PLS), and therefore greatly deteriorate the predictive abilities of Raman calibration models for powder mixtures. The ability to obtain directly quantitative information from Raman signals of powder mixtures with varying particle size distribution and compactness is, therefore, of considerable interest. In this study, an advanced quantitative Raman calibration model was developed to explicitly account for the confounding effects of particle size distribution and compactness on Raman signals of powder mixtures. Under the theoretical guidance of the proposed Raman calibration model, an advanced dual calibration strategy was adopted to separate the Raman contributions caused by the changes in mass fractions of the constituents in powder mixtures from those induced by the variations in the physical properties of samples, and hence achieve accurate quantitative determination for powder mixture samples. The proposed Raman calibration model was applied to the quantitative analysis of backscatter Raman measurements of a proof-of-concept model system of powder mixtures consisting of barium nitrate and potassium chromate. The average relative prediction error of prediction obtained by the proposed Raman calibration model was less than one-third of the corresponding value of the best performing PLS model for mass fractions of barium nitrate in powder mixtures with variations in particle size distribution, as well as compactness.
authors.affiliation: State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China. zpchen2002@hotmail.com
authors.forename: Zeng-Ping
authors.initials: ZP
authors.lastname: Chen
authors.forename: Li-Mei
authors.initials: LM
authors.lastname: Li
authors.forename: Jing-Wen
authors.initials: JW
authors.lastname: Jin
authors.forename: Alison
authors.initials: A
authors.lastname: Nordon
authors.forename: David
authors.initials: D
authors.lastname: Littlejohn
authors.forename: Jing
authors.initials: J
authors.lastname: Yang
authors.forename: Juan
authors.initials: J
authors.lastname: Zhang
authors.forename: Ru-Qin
authors.initials: RQ
authors.lastname: Yu
mesh_terms: D000465:Algorithms; D017609:Barium Compounds / Q000032:analysis*; D002138:Calibration; D002840:Chromates / Q000032:analysis*; D016018:Least-Squares Analysis; D009566:Nitrates / Q000032:analysis; D010316:Particle Size; D017680:Potassium Compounds / Q000032:analysis*; D011208:Powders / Q000737:chemistry*; D012680:Sensitivity and Specificity; D013059:Spectrum Analysis, Raman / Q000379:methods*
chemical_list: D017609:Barium Compounds; D002840:Chromates; D009566:Nitrates; D017680:Potassium Compounds; D011208:Powders; C027373:potassium chromate(VI); C023545:barium nitrate