Application of Monte Carlo simulation-based photon migration for enhanced understanding of near-infrared (NIR) diffuse reflectance. Part I: Depth of penetration in pharmaceutical materials

Journal of Pharmaceutical Sciences

Volumn 99, Issue 5, 2010, Pages 2399-2412

  Shi, Zhenqi ^a   Anderson, Carl A ^a  

^a DUQUESNE UNIVERSITY   (United States)

Author keywords

Absorption spectroscopy; Chemical imaging; Depth of penetration; Diffuse reflectance; In silico modeling; Light scattering; Monte Carlo; Near infrared spectroscopy; Spatially resolved spectroscopy

Indexed keywords

LACTOSE;

ARTICLE; COMPUTER MODEL; CORRELATION COEFFICIENT; DRUG DETERMINATION; IMAGING; LIGHT ABSORPTION; LIGHT SCATTERING; MONTE CARLO METHOD; NEAR INFRARED REFLECTANCE SPECTROSCOPY; PARTICLE SIZE; PHOTON; SIMULATION; TABLET;

EID: 77951268093     PISSN: 00223549     EISSN: 15206017     Source Type: Journal    
DOI: 10.1002/jps.22013     Document Type: Article

References (36)

1. Reich G. 2005. Near-infrared spectroscopy and imaging: Basic principles and pharmaceutical applications. Adv Drug Deliv Rev 57:1109-1143. (Pubitemid 40797572)
2. Martens H, Nielsen JP, Engelsen SB. 2003. Light scattering and light absorbance separated by extended multiplicative signal correction. Application to near-infrared transmission analysis of powder mixtures. Anal Chem 75:394-404.
3. Shi ZQ, Anderson CA. 2009. Scattering orthogonalization of near-infrared spectra for analysis of pharmaceutical tablets. Anal Chem 81:1389-1396.
4. Berntsson O, Burger T, Folestad S, Danielsson L-G, Kuhn J, Fricke J. 1999. Effective sample size in diffuse reflectance near-IR spectrometry. Anal Chem 71:617-623. (Pubitemid 129502020)
5. Berntsson O, Danielsson L-G, Folestad S. 1998. Estimation of effective sample size when analysing powders with diffuse reflectance near-infrared spectrometry. Anal Chim Acta 364:243-251. (Pubitemid 28277035)
6. Clarke FC, Hammond SV, Jee RD, Moffat AC. 2002. Determination of the information depth and sample size for the analysis of pharmaceutical materials using reflectance near-infrared microscopy. Appl Spec 56:1475-1483.
7. Haanstra WG, Hansen W, Huys MJG, Kip BJ, Palmen P, Roumen J, Snieder M, van de Weerdhof T, Wiedemann S, Wortel VAL. 1998. Information depth of Vis-NIR light in polyethylene films using transmission and reflectance measurements. Appl Spec 52:863-868. (Pubitemid 128619593)
8. Hammond J, Jee RD, Moffat AC. 1999. A simple method for estimating the effective sample volume of pharmaceutical powders measured by near-infrared spectroscopy. AAPS J 1:19.
9. Iyer M, Morris HR, Drennen JK. 2002. Solid dosage form analysis by near infrared spectroscopy: Comparison of reflectance and transmittance measurements including the determination of effective sample mass. J Near Infrared Spectrosc 10:233-245. (Pubitemid 36182847)
10. Cogdill RP, Drennen JK. 2006. Near-infrared spectroscopy. In: Brittain H, editor. Spectroscopy of pharmaceutical solids. New York: Taylor & Francis. pp 313-412.
11. Farrell TJ, Patterson MS. 1992. A diffusion theory model of spatially resolved, steady-state diffuse reflectance for the noninvasive determination of tissue optical properties in vivo. Med Phys 19:879-888.
12. Abrahamsson C, Lowgren A, Stromdahl B, Svesson T, Andersson-Engels S, Johansson J, Folestad S. 2005. Scatter correction of transmission near-infrared spectra by photon migration data: Quantitative analysis of solids. Appl Spec 59:1381-1387. (Pubitemid 41729582)
13. Johansson J, Folestad S, Josefson M, Sparen A, Abrahamsson C, Andersson-Engels S, Svanberg S. 2002. Time-resolved NIR/Vis spectroscopy for analysis for solids: Pharmaceutical tablets. Appl Spec 56:725-731. (Pubitemid 34741491)
14. Shinde RR, Balgi GV, Nail SL, Sevick-Muraca EM. 1999. Frequency-domain photon migration measurements for quantitative assessment of powder absorbance: A novel sensor of blend homogeneity. J Pharm Sci 88:959-966.
15. Kuhn J, Korder S, Arduini-Schuster MC, Caps R, Fricke J. 1993. Infrared-optical transmission and reflection measurements on loose powders. Rev Sci Instrum 64:2523-2530.
16. Dahm DJ, Dahm KD. 1999. Spectrographic analysis instrument and method based on discontinuum theory United States Patent 5,912,730 ed.
17. Kessler W, Oelkrug D, Kessler RW. 2008. Using scattering and absorption spectra as MCR-hardmodel constraints for diffuse reflectance measurements of tablets. 11th International Conference on Chemometrics for Analytical Chemistry, ed., Montpellier, France.
18. Sevick EM, Chance B, Leigh J, Nioka S, Maris M. 1991. Quantitation of time- and frequency-resolved optical spectra for the determination of tissue oxygenation. Anal Biochem 195:330-351.
19. Chance B, Leigh JS, Miyake H, Smiths DS, Nioka S, Greeenfield R, Finander M, Kaufmann K, Levy W, Young M, Cohen P, Yoshioka H, Boretsky R. 1988. Comparison of time-resolved and -unresolved measurements of deoxyhemoglobin in brain. Proc Natl Acad Sci USA 85:4971-4975.
20. Flock ST, Wilson BC, Patterson MS. 1989. Monte Carlo modeling of light propagation in highly scattering tissues-II: Comparison with measurements in phantoms. IEEE Trans Biomed Eng 36:1169-1173. (Pubitemid 20069825)
21. Flock ST, Patterson MS, Wilson BC, Wyman DR. 1989. Monte Carlo modeling of light propagation in highly scattering tissues-I: Model predictions and comparison with diffusion theory. IEEE Trans Biomed Eng 36:1162-1168. (Pubitemid 20069824)
22. Lyon RC, Lester DS, Lewis EN, Lee E, Yu LX, Jefferson EH, Hussain AS. 2002. Near-infrared spectral imaging for quality assurance of pharmaceutical products: Analysis of tablets to assess powder blend homogeneity. AAPS PharmSciTech 3:E17. (Pubitemid 41086116)
23. Wang LH, Jacques SL. Monte Carlo Modeling of Light Transport in Multi-layered Tissues in Standard C. http://omlcogiedu/pubs/pdf/man-mcmlpdf.
24. Wang LH, Jacques SL, Zheng LQ. 1995. MCML - Monte Carlo modeling of light transport in multi-layered tissues. Comput Methods Programs Biomed 47:131-146.
25. Pan TS, Sevick-Muraca EM. 2006. Evaluation of ingredient concentration in powders using two-speed photon migration theory and measurements. J Pharm Sci 95:530-541.
26. Kienle A, Lilge L, Patterson MS, Hibst R, Steiner R, Wilson BC. 1996. Spatially resolved absolute diffuse reflectance measurements for noninvasive determination of the optical scattering and absorption coefficients of biological tissue. Appl Opt 35:2304-2314. (Pubitemid 126629540)
27. Kirsch JD, Drennen JK. 1999. Nondestructive tablet hardness testing by near-infrared spectroscopy: A new and robust spectral best-fit algorithm. J Pharm Biomed Anal 19:351-362.
28. Bevilacqua F, Depeursinge C. 1999. Monte Carlo study of diffuse reflectance at source-detector separations close to one transport mean free path. J Opt Soc Am A 16:2935-2945. (Pubitemid 129617536)
29. Canpolat M, Mourant JR. 2000. High-angle scattering events strongly affect light collection in clinically relevant measurements geometries for light transport through tissue. Phys Med Biol 45:1127-1140. (Pubitemid 30321363)
30. Farrell TJ, Wilson BC, Patterson MS. 1992. The use of a neural network to determine tissue optical properties from spatially resolved diffuse reflectance measurements. Phys Med Biol 37:2281-2286.
31. Mourant JR, Bigio IJ. 2003. Elastic-scattering spectroscopy and diffused reflectance. In: Vo-Dinh T, editor. Biomedical Photonics Handbook, ed. CRC Press LLC Boca Raton, FL.
32. Sun Z, Torrance S, McNeil-Watson FK, Sevick-Muraca EM. 2003. Application of frequency domain photon migration to particle size analysis and monitoring of pharmaceutical powders. Anal Chem 75:1720-1725. (Pubitemid 36512614)
33. Groenhuis RAJ, Ferwerda HA, Ten Bosch JJ. 1983. Scattering and absorption of turbid materials determined from reflection measurements. 1: Theory. Appl Opt 22:2456-2462.
34. Keijzer M, Star WM, Storchi RM. 1988. Optical diffusion in layered media. Appl Opt 27:1820-1824.
35. Cho JH, Gemperline PJ, Aldridge PK, Sekulic SS. 1997. Effective mass sampled by NIR fiber-optic reflectance probes in blending processes. Anal Chim Acta 348:303-310.
36. Nerella NG, Drennen JK. 1996. Depth-resolved Near-Infrared Spectroscopy. Appl Spec 50:285-291.