Combining process and spectroscopic data to improve batch modeling

Gabrielsson, Jon; Jonsson, Hans; Trygg, Johan; Airiau, Christian; Schmidt, Bernd; Escott, Richard

doi:10.1002/aic.10932

Cited by 30 publications

(25 citation statements)

References 21 publications

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“…The pharmaceutical industry, driven by the FDA ' s PAT initiative, can be seen as a forerunner. This is refl ected by the observation that many references in this chapter are (co -) authored by representatives from pharmaceutical companies like Glaxo Wellcome 21,29 and GlaxoSmithKline, 8,10,36,39,40 Astra Zeneca, 19,38 Novartis 28 and Eli Lilly. 18 As with other spectroscopic techniques, UV -vis spectroscopy can readily be used in lab -based R & D. The implementation as process monitors, scanning for deviations from the set state, is certainly an added value and low in maintenance requirements.…”

Section: Resultsmentioning

confidence: 99%

“…Deneau and Steele have combined the ATR -UV -vis technique with focussed beam refl ectance measurements (FBRM) and particle vision monitor (PVM) to elucidate the phenomena in a pharmaceutical crystallization procedure suffering from oiling -out, and to develop conditions where this effect was eliminated. 38 The challenge of monitoring batch processes for deviations was addressed by Gabrielsson et al 39 (also taken up by Wong et al 40 ) with the hydrogenation of nitrobenzene to aniline as a model reaction. The study followed a factorial design of experiments.…”

Section: Reaction Monitoringmentioning

confidence: 99%

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UV‐Visible Spectroscopy for On‐Line Analysis

Liauw

Baylor

O'Rourke

2010

Process Analytical Technology

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Section: Resultsmentioning

confidence: 99%

Section: Reaction Monitoringmentioning

confidence: 99%

UV‐Visible Spectroscopy for On‐Line Analysis

Liauw

Baylor

O'Rourke

2010

Process Analytical Technology

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“…16 Again, the model validation is the main advantage here compared to using OSC filtering separately for the two data sets. O2PLS as a pure preprocessing method can be used to jointly filter two data sets to remove data set-specific variation.…”

Section: Bidirectional Oplsmentioning

confidence: 99%

Model Based Preprocessing and Background Elimination: OSC, OPLS, and O2PLS

Bylesjö

Rantalainen²

2009

Comprehensive Chemometrics

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“…A reaction of nitrobenzene hydrogenation to aniline is considered (Gabrielsson et al, 2006). Eight designed experiments were carried out of which six batches formed the nominal data set.…”

Section: Case Study 1—a Pharmaceutical Pilot Processmentioning

confidence: 99%

The integration of spectroscopic and process data for enhanced process performance monitoring

et al. 2008

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Batch process performance monitoring has been achieved primarily using process measurements with the extracted information being associated with the physical parameters of the process. With increasing attention now being paid to the application of on-line real-time process analytics through spectrometry, together with the FDA Process Analytical Technologies (PAT) initiative, the use of spectroscopic information for enhanced monitoring of reactions is gaining impetus. The harmonious integration of process data and spectroscopic data then becomes a major challenge. By integrating the process and spectroscopic measurements for multivariate statistical data modelling and analysis, it is conjectured that improved process understanding and fault diagnosis can be achieved. An investigation into combining process and spectral data using multiblock and multiresolution analysis is proposed and the results from the analysis of experimental data from two industrial application studies are presented to demonstrate the improvements achievable in terms of process performance monitoring and fault diagnosis.Le suivi de la performance des procédés discontinus s'effectue principalementà l'aide de mesures de procédés et les informations obtenues sont associées aux paramètres physiques du procédé. Compte tenu de l'attention de plus en plus grande portée maintenantà l'application des techniques analytiques de procédés en temps réel en continu par la spectrométrie, associéeà l'initiative des technologies analytiques de procédés (PAT) de la FDA, l'utilisation des informations spectroscopiques pour mieux suivre les réactions gagnent du terrain. L'intégration harmonieuse des données de procédés et des données spectroscopiques devient alors un défi majeur. En intégrant les mesures de procédés et de spectroscopie pour la modélisation et l'analyse des données statistiques multivariées, on estime pouvoir mieux comprendre les procédés et mieux diagnostiquer les erreurs. Une recherche pour combiner les données spectrales et de procédés utilisant l'analyse multibloc et multirésolution est proposée et les résultats de l'analyse de données expérimentales issues de deuxétudes d'application industrielle sont présentés afin de démontrer les améliorations réalisables en matière de suivi des performances des procédés et de diagnostic des erreurs.

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Combining process and spectroscopic data to improve batch modeling

Cited by 30 publications

References 21 publications

UV‐Visible Spectroscopy for On‐Line Analysis

UV‐Visible Spectroscopy for On‐Line Analysis

Model Based Preprocessing and Background Elimination: OSC, OPLS, and O2PLS

The integration of spectroscopic and process data for enhanced process performance monitoring

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