Measurement of partial conversions during the solution copolymerization of styrene and butyl acrylate using on-line raman spectroscopy

Van, My‐Phung; Brink, Den; Hansen, Jacques‐François; Peinder, Peter de; Herk, Alex M. van; German, Anton L.

doi:10.1002/1097-4628(20010118)79:3<426::aid-app50>3.0.co;2-v

Cited by 35 publications

(2 citation statements)

References 24 publications

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“…Given our goal of quantifying the FTIR spectra, we employed multivariate regression, specifically using PLS regression. PLS regression was chosen for its straightforwardness, rapidity, comparative effectiveness, user-friendliness, and widespread use in spectroscopy. − The construction of our PLS models adhered to guidelines from Daniel Pelliccia’s tutorial on variable selection for PLS regression . Additional details on specific algorithms referenced in this study can be found in papers by Mehmood et al and Cai et al…”

Section: Methodsmentioning

confidence: 99%

Estimation of Proximate Composition in Rice Using ATR-FTIR Spectroscopy and Chemometrics

Siregar,

Nurhikmat,

Amdani

et al. 2024

ACS Omega

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This study presents an innovative approach for estimating the proximate composition of diverse rice varieties using attenuated total reflectance fourier transform infrared (ATR-FTIR) spectroscopy and chemometric techniques. Principal component analysis (PCA) reveals distinct separations among the seven rice varieties based on their FTIR spectra. Robust partial least squares (PLS) regression models, developed with high calibration (R 2 ) values from 0.778 for protein up to 0.941 for moisture, demonstrate high accuracy in predicting proximate composition. The root mean squared error (RMSE) in percentage values, indicative of prediction accuracy, were low across all proximate components. To ensure the response variable of regression, proximate composition measurements were taken five times, while FTIR spectra were scanned tens of times, employing random numbers around the average with the same standard deviation as the measurement. Notably, the study emphasizes the pivotal role of the amide-III band in protein determination, alongside specific wavenumber regions associated with molecular changes in proximate components. This research underscores the potential of ATR-FTIR spectroscopy and chemometrics for rapid and accurate proximate assessment in food science and agriculture.

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Section: Methodsmentioning

confidence: 99%

Estimation of Proximate Composition in Rice Using ATR-FTIR Spectroscopy and Chemometrics

Siregar,

Nurhikmat,

Amdani

et al. 2024

ACS Omega

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“…Within a single Raman spectrum, we specifically monitored the area under the curve (AUC) of the Raman active vibrational modes of the styrene vinyl CC stretch (∼1630 cm –1 ) and the p -xylene ring breathing mode (∼830 cm –1 ) . Since Raman spectroscopy involves light scattering and absolute intensities cannot be used to quantify conversion, we normalized the vinyl AUC against the p -xylene AUC within a Raman spectrum to allow for the subsequent quantification of conversion across residence times. To allow for rapid data extraction from a large number of Raman spectra collected during the experiments, we automated baseline subtraction, peak fitting, and AUC calculation using Python scripts.…”

Section: High-throughput Raman Spectra Data Extractionmentioning

confidence: 99%

Transfer Learning of Full Molecular Weight Distributions via High-Throughput Computer-Controlled Polymerization

Tan

Balamurugan

Wong

et al. 2023

J. Chem. Inf. Model.

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The skew and shape of the molecular weight distribution (MWD) of polymers have a significant impact on polymer physical properties. Standard summary metrics statistically derived from the MWD only provide an incomplete picture of the polymer MWD. Machine learning (ML) methods coupled with high-throughput experimentation (HTE) could potentially allow for the prediction of the entire polymer MWD without information loss. In our work, we demonstrate a computer-controlled HTE platform that is able to run up to 8 unique variable conditions in parallel for the free radical polymerization of styrene. The segmented-flow HTE system was equipped with an inline Raman spectrometer and offline size exclusion chromatography (SEC) to obtain time-dependent conversion and MWD, respectively. Using ML forward models, we first predict monomer conversion, intrinsically learning varying polymerization kinetics that change for each experimental condition. In addition, we predict entire MWDs including the skew and shape as well as SHAP analysis to interpret the dependence on reagent concentrations and reaction time. We then used a transfer learning approach to use the data from our highthroughput flow reactor to predict batch polymerization MWDs with only three additional data points. Overall, we demonstrate that the combination of HTE and ML provides a high level of predictive accuracy in determining polymerization outcomes. Transfer learning can allow exploration outside existing parameter spaces efficiently, providing polymer chemists with the ability to target the synthesis of polymers with desired properties.

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Plastics Testing

Furches¹

2004

Kirk-Othmer Encyclopedia of Chemical Technology

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Plastics testing covers analytical, thermal, physical, and environmental procedures for determining the composition, structure, as well as mechanical and other responses to a variety of environmental conditions of plastic materials. General uses of Fourier transform infrared, nuclear magnetic resonance, Raman, and X‐ray techniques are reviewed and illustrated with specific examples. Developments in neutron and X‐ray scattering techniques, as well as molecular weight determination techniques such as gel‐permeation chromatography and turbidimetric methods, are also covered. Thermal tests, thermogravimetric analysis, differential thermal analysis, differential scanning calorimetry, and dynamic mechanical analysis are all useful for understanding degradation and phase changes in polymers and their influence on material behavior. New techniques of atomic force microscopy and positron annihilation are allowing studies of the microstructure of polymers and free volume determinations. Several mechanical testing techniques are used in plastics for normal quality control testing and initial application screening of polymers. These tests and those used for more fundamental understanding of polymer response to stress, including fracture mechanics procedures, are referenced. Flammability tests commonly used for plastics include oxygen index, flammability ratings, and smoke generation. Work on the use of cone calorimeters to characterize behavior of plastics under fire conditions is also covered. Finally, environmental testing, chemical exposure, weathering, radiation, and biological agents are reviewed. Emphasis is given to test development or applications reported since 1990.

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Measurement of partial conversions during the solution copolymerization of styrene and butyl acrylate using on-line raman spectroscopy

Cited by 35 publications

References 24 publications

Estimation of Proximate Composition in Rice Using ATR-FTIR Spectroscopy and Chemometrics

Estimation of Proximate Composition in Rice Using ATR-FTIR Spectroscopy and Chemometrics

Transfer Learning of Full Molecular Weight Distributions via High-Throughput Computer-Controlled Polymerization

Plastics Testing

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