Poster (Scientific congresses and symposiums)
AN INNOVATIVE APPROACH TO SELECT THE PREDICTION MODEL IN THE DEVELOPMENT OF NIR SPECTROSCOPIC METHODS
Ziemons, Eric; Mantanus, Jérôme; Rozet, Eric et al.
2012AGROSTAT 2012
 

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Abstract :
[en] Taking into account its non-invasive, non-destructive character and fast data acquisition, near infrared spectroscopy is more and more integrated in production processes to acquire analytical results. Implementation of a NIR quantitative method is performed using an iterative heuristic approach that will ultimately build a model allowing the prediction of the concentration of the analyte of interest. In this context, the aim of the present study was to develop an innovative approach based on statistical tolerance intervals and the desirability index FMI (Fitting Model Index) to select the most appropriate prediction model from a list of candidate models instead of using conventional criteria such as R², RMSEC, RMSECV and RMSEP [1-2] without objective decision rules. This new approach is illustrated on different steps of a real pharmaceutical manufacturing process: water and Active Pharmaceutical Ingredient (API) determinations in pharmaceutical pellets. Variability sources such as production campaigns, batches, days and operators were introduced in the calibration and validation sets. Partial Least Square (PLS) regression on the calibration sets was performed to build prediction models of which the ability to quantify accurately was tested with the validation sets. Regarding the product specifications, the acceptance limits were set at 20% and 5%, for the moisture and API determination, respectively.As can be seen from Figure 1 and 2, this innovative approach based on the desirability index FMI of the accuracy profile enabled to build and select the most appropriate prediction model in full accordance with its very final goal, to quantify as accurately as possible the analytes of interest. [1] Hubert Ph. et al., J. Pharm. Biomed. Anal., 36, 2007, 579-586. [2] Rozet E. et al., Ana. Chim. Acta, 591, 2007, 239-247.
Disciplines :
Pharmacy, pharmacology & toxicology
Author, co-author :
Ziemons, Eric  ;  Université de Liège - ULiège > Département de pharmacie > Département de pharmacie
Mantanus, Jérôme ;  Université de Liège - ULiège > Département de pharmacie > Chimie analytique
Rozet, Eric ;  Université de Liège - ULiège > Département de pharmacie > Chimie analytique
Lebrun, Pierre ;  Université de Liège - ULiège > Département de pharmacie > Chimie analytique
Klinkerberg, R.
Streel, B.
Evrard, Brigitte  ;  Université de Liège - ULiège > Département de pharmacie > Pharmacie galénique
Hubert, Philippe  ;  Université de Liège - ULiège > Département de pharmacie > Chimie analytique
Language :
English
Title :
AN INNOVATIVE APPROACH TO SELECT THE PREDICTION MODEL IN THE DEVELOPMENT OF NIR SPECTROSCOPIC METHODS
Publication date :
March 2012
Event name :
AGROSTAT 2012
Event place :
Paris, France
Event date :
du 29 février au 2 mars 2012
Audience :
International
Available on ORBi :
since 27 November 2011

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