Real-Time FTIR-ATR Spectroscopy for Monitoring Ethanolysis: Spectral Evaluation, Regression Modelling, and Molecular Insight

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F70883521%3A28140%2F25%3A63592018" target="_blank" >RIV/70883521:28140/25:63592018 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.mdpi.com/1422-0067/26/19/9381" target="_blank" >https://www.mdpi.com/1422-0067/26/19/9381</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/ijms26199381" target="_blank" >10.3390/ijms26199381</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Real-Time FTIR-ATR Spectroscopy for Monitoring Ethanolysis: Spectral Evaluation, Regression Modelling, and Molecular Insight

Popis výsledku v původním jazyce

As the demand for biodiesel continues to rise, there is a pressing need for efficient and continuous monitoring of the transesterification reaction at the industrial level. However, there is a lack of straightforward online monitoring methods capable of accurately following the course of ethanolysis under various reaction conditions. In this work, simple linear regression (SLR) and multiple linear regression (MLR) models were developed to assess Fourier transform infrared spectroscopy (FTIR) data from a continuous flow cell, enabling real-time ethanolysis monitoring without sample pretreatment. Gas chromatography (GC) was utilised as the reference method to accurately characterise the reaction mixture’s composition during ethanolysis. Extensive correlation analysis was performed to identify spectra regions where the reaction system’s state changes are observable. The gained regions were subsequently applied in the linear regression model’s development. This novel approach resulted in the performance of simple linear regression comparable to complex partial least squares (PLS) regression model (RMSEP = 2.11). The developed online monitoring system was validated in a wide range of reaction conditions (40–60 °C; 0.25–1.0% w/w NaOH); it effectively identifies dynamic changes in the ethanolysis process and confirms achieving the threshold value of ester content set by EU regulation directly in the production process.

Název v anglickém jazyce

Real-Time FTIR-ATR Spectroscopy for Monitoring Ethanolysis: Spectral Evaluation, Regression Modelling, and Molecular Insight

Popis výsledku anglicky

As the demand for biodiesel continues to rise, there is a pressing need for efficient and continuous monitoring of the transesterification reaction at the industrial level. However, there is a lack of straightforward online monitoring methods capable of accurately following the course of ethanolysis under various reaction conditions. In this work, simple linear regression (SLR) and multiple linear regression (MLR) models were developed to assess Fourier transform infrared spectroscopy (FTIR) data from a continuous flow cell, enabling real-time ethanolysis monitoring without sample pretreatment. Gas chromatography (GC) was utilised as the reference method to accurately characterise the reaction mixture’s composition during ethanolysis. Extensive correlation analysis was performed to identify spectra regions where the reaction system’s state changes are observable. The gained regions were subsequently applied in the linear regression model’s development. This novel approach resulted in the performance of simple linear regression comparable to complex partial least squares (PLS) regression model (RMSEP = 2.11). The developed online monitoring system was validated in a wide range of reaction conditions (40–60 °C; 0.25–1.0% w/w NaOH); it effectively identifies dynamic changes in the ethanolysis process and confirms achieving the threshold value of ester content set by EU regulation directly in the production process.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10608 - Biochemistry and molecular biology

Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

International Journal of Molecular Sciences

ISSN

1661-6596

e-ISSN

1422-0067

Svazek periodika

26

Číslo periodika v rámci svazku

19

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

26

Strana od-do

1-26

Kód UT WoS článku

001593697900001

EID výsledku v databázi Scopus

2-s2.0-105018892924