PMID- 32717649
OWN - NLM
STAT- MEDLINE
DCOM- 20210514
LR  - 20210514
IS  - 1873-3557 (Electronic)
IS  - 1386-1425 (Linking)
VI  - 241
DP  - 2020 Nov 5
TI  - A comparative study of ATR-FTIR, UV-visible and fluorescence spectroscopy 
      combined with chemometrics for quantification of squalene in extra virgin olive 
      oils.
PG  - 118714
LID - S1386-1425(20)30693-4 [pii]
LID - 10.1016/j.saa.2020.118714 [doi]
AB  - Attenuated total reflectance-Fourier transform infrared (ATR-FTIR), 
      ultraviolet-visible (UV-Vis), and fluorescence (FL) spectroscopic techniques, 
      combined with partial least-square (PLS) regression with various spectral 
      derivatization methods were tested for the quantitative determination of squalene 
      content of extra virgin olive oils (EVOOs). A set of 90 calibration standards 
      covering a wide range of squalene (3.25-12.54 mg/kg) was used to build up the 
      calibration models. The root mean square error of calibration (RMSEC), the root 
      mean square error of cross-validation (RMSECV), and the root mean square error of 
      prediction (RMSEP) were calculated for evaluation of 18 different calibration 
      models. 50 different brands of EVOOs, which are also analyzed in terms of quality 
      indexes, fatty acid composition, and squalene concentration (3.25-12.54 g/kg) 
      were used for checking the predictive capacities of the calibration models. The 
      best predictions were achieved using normal spectra in FL spectroscopy with the 
      lowest RMSEC of 0.1065, RMSEV of 0.1310, and RMSEP of 0.1500 in the spectral 
      region 250-730 nm. Thus, FL spectroscopy combined with PLS regression is proposed 
      as a fast, accurate, and environmentally friendly approach that can be 
      efficiently used in determining squalene in EVOOs.
CI  - Copyright (c) 2020 Elsevier B.V. All rights reserved.
FAU - Tarhan, Ismail
AU  - Tarhan I
AD  - Selcuk University, Faculty of Science, Department of Biochemistry, 42130, 
      Selcuklu, Konya, Turkey. Electronic address: ismtarhan@gmail.com.
LA  - eng
PT  - Journal Article
DEP - 20200720
PL  - England
TA  - Spectrochim Acta A Mol Biomol Spectrosc
JT  - Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
JID - 9602533
RN  - 0 (Olive Oil)
RN  - 7QWM220FJH (Squalene)
SB  - IM
EIN - Spectrochim Acta A Mol Biomol Spectrosc. 2021 Feb 5;246:119014. PMID: 33038858
MH  - Fourier Analysis
MH  - Least-Squares Analysis
MH  - Olive Oil/analysis
MH  - Spectrometry, Fluorescence
MH  - Spectroscopy, Fourier Transform Infrared
MH  - *Squalene
OTO - NOTNLM
OT  - FTIR
OT  - Olive oil
OT  - PLS model
OT  - Squalene
OT  - Synchronous fluorescence
OT  - UV-visible
COIS- Declaration of competing interest The author declares that they have no known 
      competing financial interests or personal relationships that could have appeared 
      to influence the work reported in this paper.
EDAT- 2020/07/28 06:00
MHDA- 2021/05/15 06:00
CRDT- 2020/07/28 06:00
PHST- 2020/05/10 00:00 [received]
PHST- 2020/06/10 00:00 [revised]
PHST- 2020/07/04 00:00 [accepted]
PHST- 2020/07/28 06:00 [pubmed]
PHST- 2021/05/15 06:00 [medline]
PHST- 2020/07/28 06:00 [entrez]
AID - S1386-1425(20)30693-4 [pii]
AID - 10.1016/j.saa.2020.118714 [doi]
PST - ppublish
SO  - Spectrochim Acta A Mol Biomol Spectrosc. 2020 Nov 5;241:118714. doi: 
      10.1016/j.saa.2020.118714. Epub 2020 Jul 20.