1. QUALITY CONTROL OF COMPOSITION OF BLACK POLYMERES

2. ANALYSIS OF NONTRANSPARENT POLYMERS Aim: Industrial Quality Control of polymers Procedure Mixture design Attenuated Total Reflection Derivative spectroscopy Multivariate calibration

3. Calibration Prediction x y y x

4. Instrumental (spectral) variables Wavelength Absorbance System Selective a variable (The concentration of an analyte) Wavelength Absorbance X Y

5. A B C 3-Component mixture The mixture range of a three-component system, is described by a triangular surface X A + X B + X C = 1 (closure)

6. A B C A B C

7. A B C 15% 35% 60% 80% 10% 0%

8. ROI (Region of Interest) 1 6 17 5 15 74 14 23 10 11 12 13 98 16 18 Production Target Sample

9. The Mixture Design www.prs.no

10. sample PRESSURE IR-beam,OUT IR-beam,IN ZnSe-crystall Attenuated Total Reflection (ATR)

11. INTENSITY VS WAVENUMBERS

12. Raw and 2nd derivative Spectra www.prs.no

13. 2nd Derivative Spectra

14. SAMPLE x (2nd derivatives of spectra) y1y1 y2y2 y3y3 WAVENUMBER PREDICTIVE / SPECTRAL VARIABLES PREDICTED VARIABLES/ CONCENTRATIONS

15. PREDICTION www.prs.no

16. LOADINGS COMP. 1

17. LOADINGS COMP. 2

18. LOADINGS COMP. 3

19. LOADINGS COMP. 4

20. LOADINGS COMP. 5

21. Attenuated Total Reflectance spectrum 2nd derivative spectrum Concentrations (Mixture space) PREDICTION

22. By looking at instrumental analysis as a way of numeric characterisation of complex system, the kinds of prediction analysis shown in this lecture can be performed to obtain any kind of property of a system that can be precisely represented by a continuous instrument profile.

23. CHEMOMETRICS/QUALIMETRICS

24. RAW MATERIAL (FEED) MANUFACTURING PROCESS PRODUCT QUALITY=f(NIR) CONTROL=f(NIR) QUALITY=f(NIR) PROPERTY(QUALITY) <= NIR RELATIONSHIPS

25. PROCESS CHEMOMETRICS IDENTIFY CRITICAL STEPS CONTROL? NEW MEASUREMENTS? NEW TOOLS?