Prediction of hydroperoxide number of diesel fuel using FTIR and chemometrics

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22320%2F25%3A43931508" target="_blank" >RIV/60461373:22320/25:43931508 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S1386142525005645?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S1386142525005645?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.saa.2025.126258" target="_blank" >10.1016/j.saa.2025.126258</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Prediction of hydroperoxide number of diesel fuel using FTIR and chemometrics

Popis výsledku v původním jazyce

A prediction model based on the processing of FTIR spectra and partial least squares regression (PLS) was developed for the determination of the hydroperoxide number of diesel fuels. The sets of calibration and validation standards were composed of fresh and aged diesel fuels. The hydroperoxide number determined via the standard titration method ranged from 0 to 65 mg·kg−1. While the calibration standards were utilized for the model construction, the validation standards were used for its optimization and validation. Several preprocessing methods, together with various numbers of latent variables, were utilized to improve model prediction ability. The model with the lowest Root Mean Square Error of Prediction was developed using mean centering, variance scaling, second derivative, and smoothing methods. Both examined smoothing techniques, i.e., Savitzky-Golay and Gap-Segment derivative, provided similar results. The use of the commonly available and affordable FTIR method, allowing rapid analysis, proved to be cost effective alternative to highly erroneous and laborious titration methods utilizing toxic reagents. In general, the developed model showed good predictive ability and is a perfect solution for fast screening of oxidative aging level of conventional hydrocarbon-based fuels.

Název v anglickém jazyce

Prediction of hydroperoxide number of diesel fuel using FTIR and chemometrics

Popis výsledku anglicky

A prediction model based on the processing of FTIR spectra and partial least squares regression (PLS) was developed for the determination of the hydroperoxide number of diesel fuels. The sets of calibration and validation standards were composed of fresh and aged diesel fuels. The hydroperoxide number determined via the standard titration method ranged from 0 to 65 mg·kg−1. While the calibration standards were utilized for the model construction, the validation standards were used for its optimization and validation. Several preprocessing methods, together with various numbers of latent variables, were utilized to improve model prediction ability. The model with the lowest Root Mean Square Error of Prediction was developed using mean centering, variance scaling, second derivative, and smoothing methods. Both examined smoothing techniques, i.e., Savitzky-Golay and Gap-Segment derivative, provided similar results. The use of the commonly available and affordable FTIR method, allowing rapid analysis, proved to be cost effective alternative to highly erroneous and laborious titration methods utilizing toxic reagents. In general, the developed model showed good predictive ability and is a perfect solution for fast screening of oxidative aging level of conventional hydrocarbon-based fuels.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

21100 - Other engineering and technologies

Projekt

—

Návaznosti

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

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

ISSN

1386-1425

e-ISSN

1873-3557

Svazek periodika

339

Číslo periodika v rámci svazku

October

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

126258

Kód UT WoS článku

001476117400001

EID výsledku v databázi Scopus

2-s2.0-105002845831