Data Preprocessing Method for the Analysis of Spectral Components in the Spectra of Mixtures

Abstract

This paper describes a data preprocessing algorithm that can be used to mitigate the effects of interfering spectral components when the goal is to detect the spectrum of unknown components in a mixture of known components or to verify the presence of suspected components in the spectrum of a mixture of known components. The algorithm is both relatively simple and applicable to a wide range of problems in spectroscopy. The range of applicability can be increased by combining the method with other data preprocessing methods, for example derivative spectra, and can also accommodate variability in the spectra of one or more of the known components. Examples of the application of the algorithm to real problems are given for near-infrared analysis of antibiotic drug formulations inside gelatin capsules and mid-infrared analysis of atmospheric pollutants.

Graphical Abstract

Keywords

Data preprocessing mixture search raw material identification interfering component removal ICR mid-infrared spectroscopy MIR near-infrared spectroscopy NIR

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References

D. Clark, A. Pysik. “The Analysis of Pharmaceutical Substances and Formulated Products by Vibrational Spectroscopy”. In: D.E. Pivonka, J.M. Chalmers, P.R. Griffiths, editors. Applications of Vibrational Spectroscopy in Pharmaceutical Research and Development. Chichester, UK: John Wiley and Sons Ltd., 2007. Pp. 213–238.

P.R. Griffiths, J.A. de Haseth. Fourier Transform Infrared Spectrometry. New York: John Wiley and Sons Inc., 2007. Pp. 246–249.

Griffiths

P.R.

Shao

“Self-Weighted Correlation Coefficients and Their Application to Measure Spectral Similarity”. Appl. Spectrosc. 2009; 63(8): 916–919.

L.G. Weyer, S.-C. Lo. “Spectra-Structure Correlations in the Near-Infrared”. In: J.M Chalmers, P.R. Griffiths, editors. Handbook of Vibrational Spectroscopy. Chichester, UK: John Wiley and Sons Ltd., 2002. Pp. 1817–1837.

H. Mark. “Qualitative Discriminant Analysis”. In: D.A. Burns, E.W. Ciurczak, editors. Handbook of Near-Infrared Analysis. Boca Raton, Florida: CRC Press, 2008.

W. Plugge, C. Van Der Vlies. “Near-Infrared Spectroscopy as an Alternative to Assess Compliance of Ampicillin Trihydrate with Compendial Specifications”. J. Pharm. Biomed. Anal. 1993. 11(6): 435–442.

S. Wold, M. Sjostrom. “SIMCA: A Method for Analyzing Chemical Data in Terms of Similarity and Analogy". In: B.R. Kowalski editor. Chemometrics: Theory and Application. Washington, DC: American Chemical Society, 1977. Chap. 12, Pp. 243–282.

Gemperline

P.J.

Boyer

N.R.

“Classification of Near-Infrared Spectra Using Wavelength Distances: Comparison to the Mahalanobis Distance and Residual Variance Methods”. Anal. Chem. 1995; 67(1): 160–166.

De Maesschalck

Jouan-Rimbaud

Massart

D.L.

“Tutorial. The Mahalanobis Distance”. Chemom. Intell. Lab. Syst. 2000; 50(1): 1–18.

10.

R. Kramer. Chemometric Techniques for Quantitative Analysis. New York: Marcel Dekker Inc., 1998. Pp 50–70.

11.

J. Ivaldi, D.H. Tracy, R. Hoult, R. Spragg. Method and Apparatus for Comparing Spectra. US Patent 5308982. Filed 1992. Issued 1994.

12.

G.L. Ritter, W.J. McCarthy, K.A. Larson, A.I. Grenov, et al. Efficient Spectral Matching, Particularly for Multicomponent Spectra. US Patent 7698098. Filed 2008. Issued 2010.

13.

R. Jackson, Q. Wang. System and Method for Determining the Presence of Spectral Components in the Spectra of Mixture. US 2013325400A1. Filed 2013. Published 2013.

14.

Sharpe

S.W.

Johnson

T.J.

Sams

R.L.

Chu

P.M.

, et al. “Gas-Phase Database for Quantitative Infrared Spectroscopy". App. Spec. 2004; 58(12): 1452–1461.

15.

Mukhopadhyay

“The Hunt for Counterfeit Medicine". Anal. Chem. 2007; 79(7): 2622–2627.

16.

H. Martens, T. Næs. Multivariate Calibration. Chichester, UK: John Wiley and Sons Ltd., 1989. Pp. 97–100.

17.

Savitzky

Golay

M.J.E.

“Smoothing and Differentiation of Data by Simplified Least Squares Procedures". Anal. Chem. 1964; 36(8): 1627–1639.

18.

Johansen

I.-R.

Lines

G.T.

Honne

Midtgaard

“Calibration of an FT-IR Spectrometer for Ambient Air Monitoring Using PLS". Appl. Spec. 1997; 51(10): 1540–1546.

19.

Zhu

Griffiths

P.R.

“Extending the Range of Beer’s Law in FT-IR Spectrometry. Part I: Theoretical Study of Norton–Beer Apodization Functions". Appl. Spec. 1998; 52(11): 1403–1408.

20.

Zhu

Griffiths

P.R.

“Extending the Range of Beer’s Law in FT-IR Spectrometry. Part II: Theoretical Study of Continuous Apodization Functions". Appl. Spec. 1998; 52(11): 1409–1413.