scholarly journals The optimization of FTIR spectroscopy combined with partial least square for analysis of animal fats in quartenary mixtures

2011 ◽  
Vol 25 (3-4) ◽  
pp. 169-176 ◽  
Author(s):  
Abdul Rohman ◽  
Yaakob B. Che Man
Keyword(s):  
Ftir Spectroscopy ◽  
Multivariate Calibration ◽  
Infrared Region ◽  
Partial Least Square ◽  
Least Square ◽  
Coefficient Of Determination ◽  
Attenuated Total Reflectance ◽  
Analytical Technique ◽  
Animal Fats ◽  
Handling Technique

Four types of animal fats, namely lard (LD) and body fats of lamb (LBF), cow (Cow-BF) and chicken (Ch-BF), in quaternary mixtures were quantitatively analyzed using FTIR spectroscopy in combination with multivariate calibration of partial least square (PLS). The animal fats, either individual or in quaternary mixtures, were subjected to horizontal total attenuated total reflectance (HATR) as sample handling technique and scanned at mid-infrared region (4000–650 cm–1) with resolution of 4 cm–1and with 32 interferograms. PLS calibration revealed that the first derivative FTIR spectrum was well suited for the correlation between actual value of LD and FTIR calculated value. The other animal fats (LBF, Cow-BF and Ch-BF) were better determined using normal FTIR spectra. The coefficient of determination (R2) obtained using the optimized spectral treatments was higher than 0.99. The root mean standard error of calibration (RMSEC) values obtained were in the range of 0.773–1.55. Analysis of animal fats using FTIR spectroscopy allows rapid, no excessive sample preparation, and can be regarded as “green analytical technique” due to the absence of solvent and chemical reagent used during the analysis.

scholarly journals INFRARED SPECTROSCOPY AND MULTIVARIATE CALIBRATION FOR THE RAPID QUANTIFICATION OF FREE FATTY ACID CONTENT IN PANGASIUS HYPOPTHALMUS OIL

2018 ◽  
Vol 10 (6) ◽  
pp. 199
Author(s):  
Lisa Andina ◽  
Revita Saputri ◽  
Aristha Novyra Putri ◽  
Abdul Rohman
Keyword(s):  
Fatty Acid ◽  
Ftir Spectroscopy ◽  
Multivariate Calibration ◽  
Fatty Acid Content ◽  
Principal Component Regression ◽  
Principal Component ◽  
Partial Least Square ◽  
Least Square ◽  
Coefficient Of Determination ◽  
Stretching Vibration

Objective: The objective of this study was to evaluate the capability of fourier transform infrared (FTIR) spectroscopy in combination with multivariate calibration for prediction of free fatty acids (FFA) in Pangasius hypopthalmus (P. hypopthalmus) oil.Methods: FFA content in P. hypopthalmus oil was determined by attenuated total reflectance-FTIR spectroscopy. P. hypopthalmus oil derived from Pangasius’s meat (MP), and Pangasius’s liver and fat (LFP) were subjected to heat treatments. Determination of FFA content in P. hypopthalmus oil’s was performed by gas chromatography-flame ionization detector.Results: Oleic acid was found to be the main fatty acid component in P. hypopthalmus oil. FTIR spectra of P. hypopthalmus oil has 3 main peaks, C-H bonds of cis-form of fatty acid showed the stretching vibration, symmetric and asymmetric vibrations of the C-H2 and C-H3 aliphatic group and vibrations of the carbonyl (C=O) ester derived from the oil triacylglycerols. Principal component regression (PCR) model showed a better performance than the partial least square (PLS) model. PCR at wavenumbers of 1200-1000 cm-1 with first derivative treatment was chosen for FFA prediction, which resulted in a coefficient of determination (R2) value of 0.9417, root means square error of calibration (RMSEC) of 0.725%, and root mean square error of prediction (RMSEP) value of 2.40%, respectively.Conclusion: FTIR spectroscopy combined with PCR can be used as an alternative method for analysis of fatty acid contents.

scholarly journals Application of FTIR Spectroscopy and Chemometrics for Halal Authentication of Beef Meatball Adulterated with Dog Meat

2018 ◽  
Vol 18 (2) ◽  
pp. 376 ◽  
Author(s):  
Wiranti Sri Rahayu ◽  
Abdul Rohman ◽  
Sudibyo Martono ◽  
Sudjadi Sudjadi
Keyword(s):  
Ftir Spectroscopy ◽  
Reliable Method ◽  
Cross Validation ◽  
Partial Least Square ◽  
Least Square ◽  
Coefficient Of Determination ◽  
Calibration Model ◽  
Mean Square ◽  
Folch Method ◽  
Halal Authentication

Beef meatball is one of the favorite meat-based food products among Indonesian community. Currently, beef is very expensive in Indonesian market compared to other common meat types such as chicken and lamb. This situation has intrigued some unethical meatball producers to replace or adulterate beef with lower priced-meat like dog meat. The objective of this study was to evaluate the capability of FTIR spectroscopy combined with chemometrics for identification and quantification of dog meat (DM) in beef meatball (BM). Meatball samples were prepared by adding DM into BM ingredients in the range of 0–100% wt/wt and were subjected to extraction using Folch method. Lipid extracts obtained from the samples were scanned using FTIR spectrophotometer at 4000–650 cm-1. Partial least square (PLS) calibration was used to quantify DM in the meatball. The results showed that combined frequency regions of 1782–1623 cm-1 and 1485-659 cm-1 using detrending treatment gave optimum prediction of DM in BM. Coefficient of determination (R2) for correlation between the actual value of DM and FTIR predicted value was 0.993 in calibration model and 0.995 in validation model. The root mean square error of calibration (RMSEC) and standard error of cross validation (SECV) were 1.63% and 2.68%, respectively. FTIR spectroscopy combined with multivariate analysis can serve as an accurate and reliable method for analysis of DM in meatball.

scholarly journals Authentication of Patin Fish Oil (Pangasius micronemus) using FTIR Spectroscopy Combined with Chemometrics

2020 ◽  
pp. 23
Author(s):  
Anggita Rosiana Putri ◽  
Abdul Rohman ◽  
Sugeng Riyanto ◽  
Widiastuti Setyaningsih
Keyword(s):  
Root Mean Square Error ◽  
Fish Oil ◽  
Ftir Spectroscopy ◽  
Mean Square Error ◽  
Root Mean Square ◽  
Partial Least Square ◽  
Least Square ◽  
Partial Least Square Regression ◽  
Coefficient Of Determination ◽  
Mean Square

Authentication of Patin fish oil (MIP) is essential to prevent adulteration practice, to ensure quality, nutritional value, and product safety. The purpose of this study is to apply the FTIR spectroscopy combined with chemometrics for MIP authentication. The chemometrics method consists of principal component regression (PCR) and partial least square regression (PLSR). PCR and PLSR were used for multivariate calibration, while for grouping the samples using discriminant analysis (DA) method. In this study, corn oil (MJ) was used as an adulterate. Twenty-one mixed samples of MIP and MJ were prepared with the adulterate concentration range of 0-50%. The best authentication model was obtained using the PLSR technique using the first derivative of FTIR spectra at a wavelength of 650-3432 cm-1. The coefficient of determination (R2) for calibration and validation was obtained 0.9995 and 1.0000, respectively. The value of root mean square error of calibration (RMSEC) and root mean square error of prediction (RMSEP) were 0.397 and 0.189. This study found that the DA method can group the samples with an accuracy of 99.92%.

scholarly journals Application of FTIR Spectroscopy and HPLC Combined with Multivariate Calibration for Analysis of Xanthones in Mangosteen Extracts

2020 ◽  
Vol 88 (3) ◽  
pp. 35
Author(s):  
Endjang Prebawa Tejamukti ◽  
Widiastuti Setyaningsih ◽  
Irnawati ◽  
Budiman Yasir ◽  
Gemini Alam ◽  
...  
Keyword(s):  
Quantitative Analysis ◽  
Multivariate Calibration ◽  
Principal Component Regression ◽  
Principal Component ◽  
Ethanolic Extract ◽  
Ftir Spectra ◽  
Partial Least Square ◽  
Least Square ◽  
Coefficient Of Determination ◽  
Garcinia Mangostana

Mangosteen, or Garcinia mangostana L., has merged as an emerging fruit to be investigated due to its active compounds, especially xanthone derivatives such as α -mangostin (AM), γ-mangostin (GM), and gartanin (GT). These compounds had been reported to exert some pharmacological activities, such as antioxidant and anti-inflammatory, therefore, the development of an analytical method capable of quantifying these compounds should be investigated. The aim of this study was to determine the correlation between FTIR spectra and HPLC chromatogram, combined with chemometrics for quantitative analysis of ethanolic extract of mangosteen. The ethanolic extract of mangosteen pericarp was prepared using the maceration technique, and the obtained extract was subjected to measurement using instruments of FTIR spectrophotometer at wavenumbers of 4000–650 cm−1 and HPLC, using a PDA detector at 281 nm. The data acquired were subjected to chemometrics analysis of partial least square (PLS) and principal component regression (PCR). The result showed that the wavenumber regions of 3700–2700 cm−1 offered a reliable method for quantitative analysis of GM with coefficient of determination (R2) 0.9573 in calibration and 0.8134 in validation models, along with RMSEC value of 0.0487% and RMSEP value 0.120%. FTIR spectra using the second derivatives at wavenumber 3700–663 cm−1 with coefficient of determination (R2) >0.99 in calibration and validation models, along with the lowest RMSEC value and RMSEP value, were used for quantitative analysis of GT and AM, respectively. It can be concluded that FTIR spectra combined with multivariate are accurate and precise for the analysis of xanthones.

scholarly journals COMPARATIVE STUDY OF FATTY ACID PROFILES IN PATIN (PANGASIUS MICRONEMUS) AND GABUS (CHANNA STRIATA) FISH OIL AND ITS AUTHENTICATION USING FTIR SPECTROSCOPY COMBINED WITH CHEMOMETRICS

2019 ◽  
pp. 55-60
Author(s):  
ANGGITA ROSIANA PUTRI ◽  
ABDUL ROHMAN ◽  
SUGENG RIYANTO
Keyword(s):  
Fatty Acids ◽  
Fatty Acid ◽  
Fish Oil ◽  
Ftir Spectroscopy ◽  
Principal Component Regression ◽  
Principal Component ◽  
Partial Least Square ◽  
Least Square ◽  
Coefficient Of Determination ◽  
Channa Striata

Objective: The aims of this research were to analyse the fatty acids contained in Patin (Pangasius micronemus) and Gabus (Channa striata) fish oils also its authentication using FTIR spectroscopy combined with chemometrics. Methods: Patin fish oil (PFO) was extracted from patin flesh using the maceration method with petroleum benzene as the solvent, while gabus fish oil (GFO) was purchased from the market in Yogyakarta. The analysis of fatty acid was done using gas chromatography–flame ionization detector (GC-FID). The authentication was performed using FTIR spectrophotometer and chemometrics methods. Principal component analysis (PCA) was used to determine the proximity of oils based on the characteristic similarity. The quantification of adulterated PFO was performed using multivariate calibrations, partial least square (PLS) and principal component regression (PCR). The classification between authentic oils and those adulterated used discriminant analysis (DA). Results: The level of saturated and polyunsaturated fatty acids in PFO is higher than in GFO. The PLS and PCR methods using the second derivative spectra at wavenumbers of 666–3050 cm-1 offered the highest values of coefficient of determination (R2) and lowest root means the square error of calibration (RMSEC) and root mean square error of prediction (RMSEP). Conclusion: The PCA method was successfully used to determine the proximity of oils. Among oils studied, PFO has a similarity fatty acid composition with GFO. The DA method was able to screen pure PFO from adulterated PFO without any misclassification reported. FTIR spectroscopy in combined with chemometrics can be used for authentication and quantification.

scholarly journals Attenuated Total Reflectance-FTIR Spectra Combined with Multivariate Calibration and Discrimination Analysis for Analysis of Patchouli Oil Adulteration

2019 ◽  
Vol 20 (1) ◽  
pp. 1
Author(s):  
Zaki Fahmi ◽  
Mudasir Mudasir ◽  
Abdul Rohman
Keyword(s):  
Root Mean Square Error ◽  
Ftir Spectroscopy ◽  
Mean Square Error ◽  
Root Mean Square ◽  
Multivariate Calibration ◽  
Ftir Spectra ◽  
Partial Least Square ◽  
Least Square ◽  
Calibration Model ◽  
Mean Square

The adulteration of high priced oils such as patchouli oil with lower price ones is motivated to gain the economical profits. The aim of this study was to use FTIR spectroscopy combined with chemometrics for the authentication of patchouli oil (PaO) in the mixtures with Castor Oil (CO) and Palm Oil (PO). The FTIR spectra of PaO and various vegetable oils were scanned at mid infrared region (4000–650 cm–1), and were subjected to principal component analysis (PCA). Quantitative analysis of PaO adulterated with CO and PO were carried out with multivariate calibration of Partial Least Square (PLS) regression. Based on PCA, PaO has the close similarity to CO and PO. From the optimization results, FTIR normal spectra in the combined wavenumbers of 1200–1000 and 3100–2900 cm–1 were chosen to quantify PaO in PO with coefficient of determination (R2) value of 0.9856 and root mean square error of calibration (RMSEC) of 4.57% in calibration model. In addition, R2 and root mean square error of prediction (RMSEP) values of 0.9984 and 1.79% were obtained during validation, respectively. The normal spectra in the wavenumbers region of 1200–1000 cm–1 were preferred to quantify PaO in CO with R2 value of 0.9816 and RMSEC of 6.89% in calibration, while in validation model, the R2 value of 0.9974 and RMSEP of 2.57% were obtained. Discriminant analysis was also successfully used for classification of PaO and PaO adulterated with PO and CO without misclassification observed. The combination of FTIR spectroscopy and chemometrics provided an appropriate model for authentication study of PaO adulterated with PO and CO.

scholarly journals Application of FTIR spectroscopy coupled with chemometrics for authentication ofNigella sativaseed oil

2011 ◽  
Vol 25 (5) ◽  
pp. 243-250 ◽  
Author(s):  
A. F. Nurrulhidayah ◽  
Y. B. Che Man ◽  
H. A. Al-Kahtani ◽  
A. Rohman
Keyword(s):  
Ftir Spectroscopy ◽  
Seed Oil ◽  
Cross Validation ◽  
Multivariate Calibration ◽  
Nigella Sativa ◽  
Grape Seed ◽  
Partial Least Square ◽  
Least Square ◽  
Grape Seed Oil ◽  
The Relationship

The present study is intended to analyze the presence of grape seed oil (GSO) inNigella sativaL. seed oil (NSO) using Fourier transform infrared (FTIR) spectroscopy and gas chromatography (GC). FTIR spectroscopy coupled with multivariate calibration of partial least square can quantify the levels of GSO in NSO at wavelength number of 1114–1074, 1734–1382 and 3005–3030 cm–1. The coefficient of correlation (R2) obtained for the relationship between actual (x-axis) and FTIR predicted (y-axis) values are 0.981. The errors in cross validation and in prediction are 2.34% (v/v) and 2.37% (v/v), respectively.

scholarly journals Determination of acid, peroxide, and saponification value in patin fish oil by FTIR spectroscopy combined with chemometrics

Food Research ◽  
2020 ◽  
Vol 4 (5) ◽  
pp. 1758-1766
Author(s):  
A.R. Putri ◽  
A. Rohman ◽  
W. Setyaningsih ◽  
S. Riyanto
Keyword(s):  
Fish Oil ◽  
Ftir Spectroscopy ◽  
Principal Component Regression ◽  
Principal Component ◽  
Acid Value ◽  
Partial Least Square ◽  
Least Square ◽  
Coefficient Of Determination ◽  
Saponification Value

Simple, rapid, and reproducible methods for determining the acid value (AV), peroxide value (PV), and saponification value (SV) of patin fish oil (PFO) were developed using Fourier Transform Infrared (FTIR) spectroscopy combined with chemometrics of Principal Component Regression (PCR) and Partial Least Square (PLS). The relationship between actual values was determined using AOCS method and predicted value was determined with FTIR spectroscopy and chemometrics. From the validation work, the high coefficient of determination (R2 ) reached up to > 0.99. This study concluded that by means of FTIR spectra that combined with PCR and PLS technique can be used to determine AV, PV, and SV of PFO.

scholarly journals Identification and quantification of additives in bituminous binders based on FTIR spectroscopy and multivariate analysis methods

2021 ◽  
Vol 54 (4) ◽  
Author(s):  
Sandra Weigel ◽  
Michael Gehrke ◽  
Christoph Recknagel ◽  
Dietmar A. Stephan
Keyword(s):  
Ftir Spectroscopy ◽  
Climatic Conditions ◽  
Partial Least Square ◽  
Least Square ◽  
Partial Least Square Regression ◽  
Coefficient Of Determination ◽  
Linear Discriminant ◽  
Bituminous Binders ◽  
Identification And Quantification

AbstractBitumen is a crucial building material in road construction, which is exposed to continuously higher stresses due to higher traffic loads and changing climatic conditions. Therefore, various additives are increasingly being added to the bitumen complicating the characterisation of the bituminous binder, especially concerning the reuse of reclaimed asphalt. Therefore, this work aimed to demonstrate that the combination of Fourier transform infrared (FTIR) spectroscopy with attenuated total reflexion (ATR) technique and multivariate evaluation is a very well-suited method to reliable identify and quantify additives in bituminous binders. For this purpose, various unmodified and modified binders, directly and extracted from laboratory and reclaimed asphalts, were investigated with FTIR-ATR spectroscopy. The determined spectra, pre-processed by standard normal variate (SNV) transformation and the determination of the 1st derivation, were evaluated using factor analysis (FA), linear discriminant analysis (LDA) and partial least square regression (PLSR). With this multivariate evaluation, first, a significant model with a very high hit rate of over 90% was developed allowing for the identification of styrene-butadiene copolymers (SBC), ethylene-copolymer bitumen (ECB) and different waxes (e.g. amide and Fischer-Tropsch wax) even if the additives do not show any additional peaks or the samples are multi-modified. Second, a quantification of the content is possible for SBC, ECB, and amide wax with a mean error of RMSE ≤ 0.4 wt% and a coefficient of determination of R2 > 90%. Based on these results, FTIR identification and quantification of additives in bituminous binders is a very promising method with a great potential.

scholarly journals APPLICATION OF FTIR SPECTRA COMBINED WITH CHEMOMETRICS FOR ANALYSIS OF CANDLENUT OIL ADULTERATION

2018 ◽  
Vol 10 (5) ◽  
pp. 54
Author(s):  
Fitri Yuliani ◽  
Sugeng Riyanto ◽  
Abdul Rohman
Keyword(s):  
Root Mean Square Error ◽  
Ftir Spectroscopy ◽  
Mean Square Error ◽  
Root Mean Square ◽  
Corn Oil ◽  
Partial Least Square ◽  
Least Square ◽  
Partial Least Square Regression ◽  
Coefficient Of Determination ◽  
Mean Square

Objective: The aim of this study was to use FTIR spectroscopy in combination with chemometrics techniques for quantification and classification of candlenut oil (CnO) from oil adulterants, namely sunflower oil (SFO), soybean oil (SyO), and corn oil (CO).Methods: The spectra of all samples were scanned using Fourier Transform Infrared (FTIR) Spectrophotometer using attenuated total reflectance (ATR) as sampling technique at mid infrared region (4000-650 cm-1). Multivariate calibrations of principle component regression (PCR) and partial least square regression (PLSR) were used for quantitative models to predict the levels of CnO in the binary mixtures with SFO, SyO, and CO.Results: The results showed that CnO in SFO was best quantified using PCR at wavenumbers region of 3100-2800 cm-1. Quantitative analysis of CnO in SyO was carried out using PLSR with normal spectra mode using combined wavenumbers of 1765-1625 and 839-663 cm-1, while CnO in CO was analyzed quantitatively using normal spectra at wavenumbers of 970-857 cm-1. The coefficient of determination (R2) obtained were>0.99 with low values of root mean square error of calibration (RMSEC) and root mean square error of prediction (RMSEP). The results of discriminant analysis revealed that authentic CnO can be discriminated from CnO adulterated with SFO, SyO and CO using selected wavenumbers.Conclusion: FTIR spectroscopy combined with chemometrics could be used as rapid and reliable method for authentication of candlenut oil (CnO) adulterated with other oils.

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