On-line monitoring and quantification of a process reaction by near-infrared spectroscopy. Catalysed esterification of butan-1-ol by acetic acid

On‐Line PAT Applications of Spectroscopy in the Pharmaceutical Industry

“…The authors report the NIRS technique coupled with PLS calibration, that was referenced with HPLC results, provided product formation predictions, reaction end -point predictions, yielded a cost saving by indicating the reaction was fi nished in 50 min as compared to the fi ve hour anticipated run time and reduced the risk of by -product formation. 22 Blanco and Serrano also used on -line NIRS with PLS modeling to monitor a chemical reaction: catalyzed esterifi cation of butan -1 -ol by acetic acid. They took the methodology one step further by using their method not only to quantitatively determine yields and end points but also rate constants, equilibrium constants and the infl uence of water on reaction performance.…”

Combining process and spectroscopic data to improve batch modeling

“…The use of design of experiments (DoE) and multivariate methods together with spectroscopic process analyzers has proven to be successful 6, 7. Today process information representing both physical and chemical information is available.…”

Influence of Temperature on the Predictive Ability of near Infrared Spectroscopy Models

“…16 The aim of this work was to expand a previous study on the effect of temperature on NIR spectra and construct calibration models capable of overcoming this problem with a view to applying them to the esterifi cation reaction between acetic acid and butanol. 19 To this end, we used PLS regression and stepwise PCR with quadratic terms to construct the models. Various temperature ranges, wavelengths and spectral treatments were tested with a view to maximising the predictive ability in different experimental situations.…”