Prospects for multivariate classification of a pharmaceutical intermediate with near-infrared spectroscopy as a process analytical technology (PAT) production control supplement

Märk, Julia; André, M.; Karner, Martin; Huck, Christian W.

doi:10.1016/j.ejpb.2010.06.015

Cited by 32 publications

(14 citation statements)

References 41 publications

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“…This is concerning the analysis of polymorph mixtures of the pure API as well 0939 as the drug excipient mixtures and solid dosage forms [6,7]. Also, vibrational spectroscopy is frequently and successfully used for qualitative and quantitative analysis of mixtures of polymorphic APIs [8][9][10][11][12]. The applicability of Raman, ATR-IR, and conventional NIR as fast and simple analytical tools for the quantification of ternary mixtures was demonstrated in several studies [13][14][15][16].…”

Section: Introductionmentioning

confidence: 99%

Comparison of NIR chemical imaging with conventional NIR, Raman and ATR-IR spectroscopy for quantification of furosemide crystal polymorphs in ternary powder mixtures

Schönbichler

Bittner

Weiss³

et al. 2013

European Journal of Pharmaceutics and Biopharmaceutics

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Section: Introductionmentioning

confidence: 99%

Comparison of NIR chemical imaging with conventional NIR, Raman and ATR-IR spectroscopy for quantification of furosemide crystal polymorphs in ternary powder mixtures

Schönbichler

Bittner

Weiss³

et al. 2013

European Journal of Pharmaceutics and Biopharmaceutics

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“…According to Figs. 2(a) (optical pathlength is 1 mm) and 2(b) (optical pathlength is 4 mm), the raw spectra were mainly dominated by C-H and O-H, 17 which can be seen in the range from around 4500 to 4300 cm À1 as the C-H combination vibration, around 5400 to 5100 cm À1 as O-H stretching vibration and bending vibration, 5950 to 5850 cm À1 as C-H¯rst overtone vibration, 7000 to 6800 cm À1 as O-H¯rst overtone vibration. 18 In order to get more information from the spectra, proper data pretreatment is necessary before calibration.…”

Section: Determination Of Cs In Supernatantmentioning

confidence: 99%

The relevance study of effective information between near infrared spectroscopy and chondroitin sulfate in ethanol precipitation process

Ding

et al. 2014

J. Innov. Opt. Health Sci.

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Near infrared spectroscopy (NIRS) is based on molecular overtone and combination vibrations. It is di±cult to assign speci¯c features under complicated system. So it is necessary to¯nd the relevance between NIRS and target compound. For this purpose, the chondroitin sulfate (CS) ethanol precipitation process was selected as the research model, and 90 samples of 5 di®erent batches were collected and the content of CS was determined by modi¯ed carbazole method. The relevance between NIRS and CS was studied throughout optical pathlength, pretreatment methods and variables selection methods. In conclusion, the¯rst derivative with Savitzky-Golay (SG) smoothing was selected as the best pretreatment, and the best spectral region was selected using interval partial least squares (iPLS) method under 1 mm optical cell. A multivariate calibration model was established using PLS algorithm for determining the content of CS, and the root mean square error of prediction (RMSEP) is 3.934 gÁL À1 . This method will have great potential in process analytical technology in the future.

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“…[5] Thus, the online analysis and quality control should be studied to identify the critical sources of variability, to manage the process variability, and to improve the quality of industrial products effectively. [67891011]…”

Section: Introductionmentioning

confidence: 99%

Near-infrared spectroscopy as a process analytical technology tool for monitoring the parching process of traditional chinese medicine based on two kinds of chemical indicators

Wang

Liu

et al. 2017

Phcog Mag

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Background:The active ingredients and thus pharmacological efficacy of traditional Chinese medicine (TCM) at different degrees of parching process vary greatly.Objective:Near-infrared spectroscopy (NIR) was used to develop a new method for rapid online analysis of TCM parching process, using two kinds of chemical indicators (5-(hydroxymethyl) furfural [5-HMF] content and 420 nm absorbance) as reference values which were obviously observed and changed in most TCM parching process.Materials and Methods:Three representative TCMs, Areca (Areca catechu L.), Malt (Hordeum Vulgare L.), and Hawthorn (Crataegus pinnatifida Bge.), were used in this study. With partial least squares regression, calibration models of NIR were generated based on two kinds of reference values, i.e. 5-HMF contents measured by high-performance liquid chromatography (HPLC) and 420 nm absorbance measured by ultraviolet–visible spectroscopy (UV/Vis), respectively.Results:In the optimized models for 5-HMF, the root mean square errors of prediction (RMSEP) for Areca, Malt, and Hawthorn was 0.0192, 0.0301, and 0.2600 and correlation coefficients (Rcal) were 99.86%, 99.88%, and 99.88%, respectively. Moreover, in the optimized models using 420 nm absorbance as reference values, the RMSEP for Areca, Malt, and Hawthorn was 0.0229, 0.0096, and 0.0409 and Rcal were 99.69%, 99.81%, and 99.62%, respectively.Conclusions:NIR models with 5-HMF content and 420 nm absorbance as reference values can rapidly and effectively identify three kinds of TCM in different parching processes. This method has great promise to replace current subjective color judgment and time-consuming HPLC or UV/Vis methods and is suitable for rapid online analysis and quality control in TCM industrial manufacturing process.SUMMARY Near-infrared spectroscopy.(NIR) was used to develop a new method for online analysis of traditional Chinese medicine.(TCM) parching processCalibration and validation models of Areca, Malt, and Hawthorn were generated by partial least squares regression using 5.(hydroxymethyl) furfural contents and 420.nm absorbance as reference values, respectively, which were main indicator components during parching process of most TCMThe established NIR models of three TCMs had low root mean square errors of prediction and high correlation coefficientsThe NIR method has great promise for use in TCM industrial manufacturing processes for rapid online analysis and quality control. Abbreviations used: NIR: Near-infrared Spectroscopy; TCM: Traditional Chinese medicine; Areca: Areca catechu L.; Hawthorn: Crataegus pinnatifida Bge.; Malt: Hordeum vulgare L.; 5-HMF: 5-(hydroxymethyl) furfural; PLS: Partial least squares; D: Dimension faction; SLS: Straight line subtraction, MSC: Multiplicative scatter correction; VN: Vector normalization; RMSECV: Root mean square errors of cross-validation; RMSEP: Root mean square errors of validation; Rcal: Correlation coefficients; RPD: Residual predictive deviation; PAT: Process analytical technology; FDA: Food and Drug Administration; ICH: Intern...

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Prospects for multivariate classification of a pharmaceutical intermediate with near-infrared spectroscopy as a process analytical technology (PAT) production control supplement

Cited by 32 publications

References 41 publications

Comparison of NIR chemical imaging with conventional NIR, Raman and ATR-IR spectroscopy for quantification of furosemide crystal polymorphs in ternary powder mixtures

Comparison of NIR chemical imaging with conventional NIR, Raman and ATR-IR spectroscopy for quantification of furosemide crystal polymorphs in ternary powder mixtures

The relevance study of effective information between near infrared spectroscopy and chondroitin sulfate in ethanol precipitation process

Near-infrared spectroscopy as a process analytical technology tool for monitoring the parching process of traditional chinese medicine based on two kinds of chemical indicators

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