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Pregled bibliografske jedinice broj: 814326

Spectroscopic and Chemometric Analysis of Binary and Ternary Edible Oil Mixtures: Qualitative and Quantitative Study


Jović, Ozren; Smolić, Tomislav; Primožič, Ines; Hrenar, Tomica
Spectroscopic and Chemometric Analysis of Binary and Ternary Edible Oil Mixtures: Qualitative and Quantitative Study // Analytical chemistry, 88 (2016), 8; 4516-4524 doi:10.1021/acs.analchem.6b00505 (međunarodna recenzija, članak, znanstveni)


CROSBI ID: 814326 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Spectroscopic and Chemometric Analysis of Binary and Ternary Edible Oil Mixtures: Qualitative and Quantitative Study

Autori
Jović, Ozren ; Smolić, Tomislav ; Primožič, Ines ; Hrenar, Tomica

Izvornik
Analytical chemistry (0003-2700) 88 (2016), 8; 4516-4524

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Chemometrics ; Spectroscopy ; Oil Mixtures

Sažetak
The aim of this study was to investigate the feasibility of FTIR-ATR spectroscopy coupled with the multivariate numerical methodology for qualitative and quantitative analysis of binary and ternary edible oil mixtures. Four pure oils (extra virgin olive oil, high oleic sunflower oil, rapeseed oil, and sunflower oil), as well as their 54 binary and 108 ternary mixtures, were analyzed using FTIR-ATR spectroscopy in combination with principal component and discriminant analysis, partial least-squares, and principal component regression. It was found that the composition of all 166 samples can be excellently represented using only the first three principal components describing 98.29% of total variance in the selected spectral range (3035−2989, 1170−1140, 1120−1100, 1093−1047, and 930−890 cm−1). Factor scores in 3D space spanned by these three principal components form a tetrahedral-like arrangement: pure oils being at the vertices, binary mixtures at the edges, and ternary mixtures on the faces of a tetrahedron. To confirm the validity of results, we applied several cross-validation methods. Quantitative analysis was performed by minimization of root-mean-square error of cross-validation values regarding the spectral range, derivative order, and choice of method (partial least-squares or principal component regression), which resulted in excellent predictions for test sets (R2 > 0.99 in all cases). Additionally, experimentally more demanding gas chromatography analysis of fatty acid content was carried out for all specimens, confirming the results obtained by FTIR-ATR coupled with principal component analysis. However, FTIR-ATR provided a considerably better model for prediction of mixture composition than gas chromatography, especially for high oleic sunflower oil.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Ustanove:
Prirodoslovno-matematički fakultet, Zagreb

Profili:

Avatar Url Ozren Jović (autor)

Avatar Url Tomislav Smolić (autor)

Avatar Url Ines Primožič (autor)

Avatar Url Tomica Hrenar (autor)

Citiraj ovu publikaciju

Jović, Ozren; Smolić, Tomislav; Primožič, Ines; Hrenar, Tomica
Spectroscopic and Chemometric Analysis of Binary and Ternary Edible Oil Mixtures: Qualitative and Quantitative Study // Analytical chemistry, 88 (2016), 8; 4516-4524 doi:10.1021/acs.analchem.6b00505 (međunarodna recenzija, članak, znanstveni)
Jović, O., Smolić, T., Primožič, I. & Hrenar, T. (2016) Spectroscopic and Chemometric Analysis of Binary and Ternary Edible Oil Mixtures: Qualitative and Quantitative Study. Analytical chemistry, 88 (8), 4516-4524 doi:10.1021/acs.analchem.6b00505.
@article{article, year = {2016}, pages = {4516-4524}, DOI = {10.1021/acs.analchem.6b00505}, keywords = {Chemometrics, Spectroscopy, Oil Mixtures}, journal = {Analytical chemistry}, doi = {10.1021/acs.analchem.6b00505}, volume = {88}, number = {8}, issn = {0003-2700}, title = {Spectroscopic and Chemometric Analysis of Binary and Ternary Edible Oil Mixtures: Qualitative and Quantitative Study}, keyword = {Chemometrics, Spectroscopy, Oil Mixtures} }
@article{article, year = {2016}, pages = {4516-4524}, DOI = {10.1021/acs.analchem.6b00505}, keywords = {Chemometrics, Spectroscopy, Oil Mixtures}, journal = {Analytical chemistry}, doi = {10.1021/acs.analchem.6b00505}, volume = {88}, number = {8}, issn = {0003-2700}, title = {Spectroscopic and Chemometric Analysis of Binary and Ternary Edible Oil Mixtures: Qualitative and Quantitative Study}, keyword = {Chemometrics, Spectroscopy, Oil Mixtures} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE


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