Assessing the transfer of quantitative NIR calibrations from a spectrometer to another one

Ulmschneider, Michel; Pénigault, E.

doi:10.1051/analusis:2000101

Cited by 6 publications

(3 citation statements)

References 14 publications

(13 reference statements)

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“…A lot of publications describe the application of NIRS for the control of excipients, active pharmaceutical ingredients (APIs) and final products. Ulmschneider and co-workers applied NIRS to identify different types of starch, sugar, cellulose, intermediates and APIs with PCA and cluster calibration [49][50][51][52]. NIRS was used by Ebube and co-workers to differentiate between Avicel products [53].…”

Section: Analysis Of Raw Materials and Pharmaceutical Intermediatesmentioning

confidence: 99%

Near Infrared Spectroscopy in Drug Discovery and Development Processes

Roggo¹,

Dégardin²,

Ulmschneider³

2012

Physico-Chemical Methods in Drug Discovery and Development

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Section: Analysis Of Raw Materials and Pharmaceutical Intermediatesmentioning

confidence: 99%

Near Infrared Spectroscopy in Drug Discovery and Development Processes

Roggo¹,

Dégardin²,

Ulmschneider³

2012

Physico-Chemical Methods in Drug Discovery and Development

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“…[12] Calibration transfer methods were applied to several standardization problems, mostly in near-infrared spectrometry, such as quantification of active ingredient in pharmaceutical preparations, soluble solid content in melons, octane number and naphthenes in gasoline samples and quality assessment of corn and tobacco leaf samples. [16,18,19,22,23] Some efforts were also made regarding implementation of PLS models developed during many years for off-line near-infrared spectrometers on portable devices. [8,24] Limited number of studies is available for other spectroscopic techniques.…”

Section: Introductionmentioning

confidence: 99%

Transfer of multivariate regression models between high‐resolution NMR instruments: application to authenticity control of sunflower lecithin

Monakhova

Diehl²

2016

Magnetic Reson in Chemistry

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In recent years the number of spectroscopic studies utilizing multivariate techniques and involving different laboratories has been dramatically increased. In this paper the protocol for calibration transfer of partial least square regression model between high-resolution nuclear magnetic resonance (NMR) spectrometers of different frequencies and equipped with different probes was established. As the test system previously published quantitative model to predict the concentration of blended soy species in sunflower lecithin was used. For multivariate modelling piecewise direct standardization (PDS), direct standardization, and hybrid calibration were employed. PDS showed the best performance for estimating lecithin falsification regarding its vegetable origin resulting in a significant decrease in root mean square error of prediction from 5.0 to 7.3% without standardization to 2.9-3.2% for PDS. Acceptable calibration transfer model was obtained by direct standardization, but this standardization approach introduces unfavourable noise to the spectral data. Hybrid calibration is least recommended for high-resolution NMR data. The sensitivity of instrument transfer methods with respect to the type of spectrometer, the number of samples and the subset selection was also discussed. The study showed the necessity of applying a proper standardization procedure in cases when multivariate model has to be applied to the spectra recorded on a secondary NMR spectrometer even with the same magnetic field strength. Copyright © 2016 John Wiley & Sons, Ltd.

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“…Only a few successful examples of calibration transfer exist in the pharmaceutical industry, where the manufacture process tends to be more complex and regulations for control tighter. Of those that relate to pharmaceutical products, several describe the transfer of moisture calibrations; in active pharmaceutical compounds 8 using orthogonal signal correction (OSC), freeze-dried injection products 9 using a slope/bias adjustment of the original calibration model, tablets 10 using robust wavelength selection and lyophilised products 11 again using a bias adjustment. Moisture analysis of pharmaceutical products by NIR is widespread due to the usually significant and well defined water bands in the NIR spectral region.…”

Section: Introductionmentioning

confidence: 99%

The transfer between instruments of a reflectance near-infrared assay for paracetamol in intact tablets

Smith

Jee

Moffat

2002

Analyst

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This study compares several correction methods to facilitate the transfer of a validated near-infrared (NIR) assay for paracetamol in intact tablets between two reflectance NIR instruments of the same type. Transfer was defined as the ability to accurately predict the true assay value of a sample measured on a NIR system using an assay developed on a different system, and was assessed using a comprehensive set of statistical tests. Direct electronic transfer of the calibration models, representing the NIR assay, was not possible as a result of a definite residual spectrum between instruments. The use of a correction method based on the standardisation of the material used to record the reference spectrum also proved ineffective. Two methods investigated did succeed, the first employed a response surface calculated between the reflectance values of a set of six certified photometric standards measured on both instruments, with all full range partial least square (PLS) regression models subsequently transferred. The next was correction of the spectra from the second instrument utilising the residual spectrum between the mean sample of the validation set measured on both instruments. Through this approach all PLS regression models and also a single multiple linear regression (MLR) model were transferred. As an outcome of this study guidelines are suggested for the transfer of NIR assays along with the criteria deemed necessary to conclusively prove transfer and justify any correction method utilised. The significant criteria were determined to be the paired t-test with both the UV reference assay data and the original NIR assay data, and comparison of the coefficient of multiple determinations.

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Assessing the transfer of quantitative NIR calibrations from a spectrometer to another one

Cited by 6 publications

References 14 publications

Near Infrared Spectroscopy in Drug Discovery and Development Processes

Near Infrared Spectroscopy in Drug Discovery and Development Processes

Transfer of multivariate regression models between high‐resolution NMR instruments: application to authenticity control of sunflower lecithin

The transfer between instruments of a reflectance near-infrared assay for paracetamol in intact tablets

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