scholarly journals Fourier transform infrared and near-infrared spectroscopic methods for the detection of toxic Diethylene Glycol (DEG) contaminant in glycerin based cough syrup

2010 ◽  
Vol 24 (6) ◽  
pp. 601-608 ◽  
Author(s):  
M. Khalique Ahmed ◽  
Michael P. McLeod ◽  
Jean Nézivar ◽  
Allison W. Giuliani
Keyword(s):  
Fourier Transform ◽  
Diethylene Glycol ◽  
Near Infrared ◽  
Correlation Coefficients ◽  
Fourier Transform Infrared ◽  
Partial Least Square ◽  
Least Square ◽  
Spectroscopic Techniques ◽  
Ft Ir ◽  
Cough Syrup

Recently there have been reports of the contamination of cough syrups with Diethylene Glycol (DEG). The consumption of such cough syrups has devastating effects on the health. In this paper we report evidence that Fourier transform infrared (FT-IR) and near-infrared (NIR) spectroscopic techniques are viable, simple, cost effective, rapid and fool proof methods for the identification and quantification of DEG in glycerin based cough syrups. The FT-IR and NIR spectra of the glycerin based cough syrup and up to 50:50 mixtures of DEG in cough syrup are recorded. The major peaks in the FT-IR spectrum of the cough syrup are assigned to the OH stretching (∼3300 cm−1), CH stretching (∼2900 cm−1), CH bending (1500–1200 cm−1) and C–O stretching (1200–900 cm−1) vibrational modes. In the FT-IR spectra of the mixtures, DEG contribute distinct peaks due to the vibrations of the C–O (920 cm−1) and OC2H4(892 cm−1) moieties of its backbone and form the basis of the DEG detection and quantification. The prominent peaks of the NIR spectra of cough syrup and DEG are assigned to the first overtones of OH and CH, and to the combination of OH and CH fundamental vibrations. Both FT-IR and NIR Partial Least Square (PLS) calibrations produced correlation coefficients of 0.98.

scholarly journals Nondestructive Prediction of Isoflavones and Oligosaccharides in Intact Soybean Seed Using Fourier Transform Near-Infrared (FT-NIR) and Fourier Transform Infrared (FT-IR) Spectroscopic Techniques

Foods ◽  
2022 ◽  
Vol 11 (2) ◽  
pp. 232
Author(s):  
Hanim Z. Amanah ◽  
Salma Sultana Tunny ◽  
Rudiati Evi Masithoh ◽  
Myoung-Gun Choung ◽  
Kyung-Hwan Kim ◽  
...  
Keyword(s):  
Fourier Transform ◽  
Near Infrared ◽  
Prediction Models ◽  
Soybean Seed ◽  
Fourier Transform Infrared ◽  
Partial Least Square ◽  
Least Square ◽  
Calibration Model ◽  
Spectroscopic Techniques ◽  
Ft Ir

The demand for rapid and nondestructive methods to determine chemical components in food and agricultural products is proliferating due to being beneficial for screening food quality. This research investigates the feasibility of Fourier transform near-infrared (FT-NIR) and Fourier transform infrared spectroscopy (FT-IR) to predict total as well as an individual type of isoflavones and oligosaccharides using intact soybean samples. A partial least square regression method was performed to develop models based on the spectral data of 310 soybean samples, which were synchronized to the reference values evaluated using a conventional assay. Furthermore, the obtained models were tested using soybean varieties not initially involved in the model construction. As a result, the best prediction models of FT-NIR were allowed to predict total isoflavones and oligosaccharides using intact seeds with acceptable performance (R2p: 0.80 and 0.72), which were slightly better than the model obtained based on FT-IR data (R2p: 0.73 and 0.70). The results also demonstrate the possibility of using FT-NIR to predict individual types of evaluated components, denoted by acceptable performance values of prediction model (R2p) of over 0.70. In addition, the result of the testing model proved the model’s performance by obtaining a similar R2 and error to the calibration model.

scholarly journals Concomitant Use of Fourier Transform Infrared Attenuated Total Reflectance Spectroscopy and Chemometrics for Quantification of Multiple Adulterants in Roasted and Ground Coffee

2016 ◽  
Vol 2016 ◽  
pp. 1-7 ◽  
Author(s):  
Nádia Reis ◽  
Adriana S. Franca ◽  
Leandro S. Oliveira
Keyword(s):  
Fourier Transform ◽  
Correlation Coefficients ◽  
Fourier Transform Infrared ◽  
Reflectance Spectroscopy ◽  
Partial Least Square ◽  
Least Square ◽  
Attenuated Total Reflectance ◽  
Total Reflectance ◽  
Ground Coffee ◽  
Attenuated Total Reflectance Spectroscopy

This paper proposed the joint use of Fourier Transform Infrared Attenuated Total Reflectance Spectroscopy (FTIR-ATR) and Partial Least Square (PLS) regression for the simultaneous quantification of four adulterants (coffee husks, spent coffee grounds, barley, and corn) in roasted and ground coffee. Roasted coffee samples were intentionally blended with the adulterants, at adulteration levels ranging from 0.5 to 66% w/w. A robust methodology was implemented in which the identification of outliers was carried out. High correlation coefficients (0.99 for both calibration and validation) coupled with low degrees of error (0.69% for calibration; 2.00% for validation) confirmed that FTIR-ATR can be a valuable analytical tool for quantification of adulteration in roasted and ground coffee. This method is simple, fast, and reliable for the proposed purpose.

scholarly journals The Use of Fourier Transform Infrared Spectroscopy for Quantification of Adulteration in Virgin Walnut Oil

2013 ◽  
Vol 2013 ◽  
pp. 1-6 ◽  
Author(s):  
Pengjuan Liang ◽  
Hao Wang ◽  
Chaoyin Chen ◽  
Feng Ge ◽  
Diqiu Liu ◽  
...  
Keyword(s):  
Fourier Transform ◽  
Seed Oil ◽  
Fourier Transform Infrared ◽  
Partial Least Square ◽  
Least Square ◽  
Attenuated Total Reflectance ◽  
Walnut Oil ◽  
Tea Seed Oil ◽  
Ft Ir ◽  
Ft Ir Spectroscopy

Currently, the authentication of virgin walnut oil (VWO) has become very important due to the possible adulteration of VWO with cheaper plant oils such as soybean oil (SO), puer tea seed oil (PO), and sunflower oil (SFO). Methods involving Fourier transform infrared (FT-IR) spectroscopy combined with chemometric techniques (partial least square) were developed for quantification of SO, PO, and SFO in VWO. IR spectra of oil samples were recorded at frequency regions of 4000–650 cm−1on horizontal attenuated total reflectance (HATR) attachment of FT-IR. PLS model correlates the actual and FT-IR estimated values of oil adulterants (SO, PO, and SFO) with coefficients of determination (R2) of 0.9958, 0.9925, and 0.9952, respectively. The obtained RMSEC values of SO, PO, and SFO in VWO are 1.35%, 1.85%, and 1.43% (v/v), respectively. The method, therefore, has potential as a rapid method for quantification of product adulteration.

scholarly journals Analysis of ‘legal high’ substances and common adulterants using handheld spectroscopic techniques

2015 ◽  
Vol 7 (2) ◽  
pp. 736-746 ◽  
Author(s):  
S. Assi ◽  
A. Guirguis ◽  
S. Halsey ◽  
S. Fergus ◽  
J. L. Stair
Keyword(s):  
Fourier Transform ◽  
Ir Spectroscopy ◽  
Near Infrared ◽  
Fourier Transform Infrared ◽  
Attenuated Total Reflectance ◽  
Spectroscopic Techniques ◽  
Total Reflectance ◽  
Legal High ◽  
Ft Ir ◽  
Ft Ir Spectroscopy

Three handheld spectrometers, near-infrared (NIR), Raman and attenuated total reflectance Fourier transform-infrared (ATR-FT-IR) spectroscopy, were used for the identification of ‘legal high’ model mixtures and Internet products.

scholarly journals Monitoring of CO2 Absorption Solvent in Natural Gas Process Using Fourier Transform Near-Infrared Spectrometry

2020 ◽  
Vol 2020 ◽  
pp. 1-9
Author(s):  
Mohd Yusop Nurida ◽  
Dolmat Norfadilah ◽  
Mohd Rozaiddin Siti Aishah ◽  
Chan Zhe Phak ◽  
Syafiqa M. Saleh
Keyword(s):  
Fourier Transform ◽  
Near Infrared ◽  
Nir Spectroscopy ◽  
Partial Least Square ◽  
Least Square ◽  
Infrared Spectrometry ◽  
Calibration Model ◽  
Co2 Absorption ◽  
Processing Unit

The analytical methods for the determination of the amine solvent properties do not provide input data for real-time process control and optimization and are labor-intensive, time-consuming, and impractical for studies of dynamic changes in a process. In this study, the potential of nondestructive determination of amine concentration, CO2 loading, and water content in CO2 absorption solvent in the gas processing unit was investigated through Fourier transform near-infrared (FT-NIR) spectroscopy that has the ability to readily carry out multicomponent analysis in association with multivariate analysis methods. The FT-NIR spectra for the solvent were captured and interpreted by using suitable spectra wavenumber regions through multivariate statistical techniques such as partial least square (PLS). The calibration model developed for amine determination had the highest coefficient of determination (R2) of 0.9955 and RMSECV of 0.75%. CO2 calibration model achieved R2 of 0.9902 with RMSECV of 0.25% whereas the water calibration model had R2 of 0.9915 with RMSECV of 1.02%. The statistical evaluation of the validation samples also confirmed that the difference between the actual value and the predicted value from the calibration model was not significantly different and acceptable. Therefore, the amine, CO2, and water models have given a satisfactory result for the concentration determination using the FT-NIR technique. The results of this study indicated that FT-NIR spectroscopy with chemometrics and multivariate technique can be used for the CO2 solvent monitoring to replace the time-consuming and labor-intensive conventional methods.

scholarly journals Quantification of glycated hemoglobin indicator HbA1c through near-infrared spectroscopy

2014 ◽  
Vol 07 (04) ◽  
pp. 1350060 ◽  
Author(s):  
Tao Pan ◽  
Minmiao Li ◽  
Jiemei Chen ◽  
Haiyan Xue
Keyword(s):  
Near Infrared ◽  
Glycated Hemoglobin ◽  
Correlation Coefficients ◽  
Partial Least Square ◽  
Least Square ◽  
Spectral Determination ◽  
Spectroscopic Analyses ◽  
Biochemical Indicator ◽  
New Strategy

A new strategy for quantitative analysis of a major clinical biochemical indicator called glycated hemoglobin (HbA1c) was proposed. The technique was based on the simultaneous near-infrared (NIR) spectral determination of hemoglobin (Hb) and absolute HbA1c content (Hb • HbA1c) in human hemolysate samples. Wavelength selections were accomplished using the improved moving window partial least square (MWPLS) method for stability. Each model was established using an approach based on randomness, similarity, and stability to obtain objective, stable, and practical models. The optimal wavebands obtained using MWPLS were 958 to 1036 nm for Hb and 1492 to 1858 nm for Hb • HbA1c, which were within the NIR overtone region. The validation root mean square error and validation correlation coefficients of prediction (V-SEP, V-R P ) were 3.4 g L-1 and 0.967 for Hb, respectively, whereas the corresponding values for Hb • HbA1c were 0.63 g L-1 and 0.913. The corresponding V-SEP and V-R P were 0.40% and 0.829 for the relative percentage of HbA1c. The experimental results confirm the feasibility for the quantification of HbA1c based on simultaneous NIR spectroscopic analyses of Hb and Hb • HbA1c.

Revealing Covariance Structures in Fourier Transform Infrared and Raman Microspectroscopy Spectra: A Study on Pork Muscle Fiber Tissue Subjected to Different Processing Parameters

2007 ◽  
Vol 61 (10) ◽  
pp. 1032-1039 ◽  
Author(s):  
Ulrike Böcker ◽  
Ragni Ofstad ◽  
Zhiyun Wu ◽  
Hanne Christine Bertram ◽  
Ganesh D. Sockalingum ◽  
...  
Keyword(s):  
Heat Treatment ◽  
Fourier Transform ◽  
Raman Spectra ◽  
Muscle Tissue ◽  
Salt Content ◽  
Fourier Transform Infrared ◽  
Spectroscopic Techniques ◽  
Ft Ir ◽  
Ir And Raman ◽  
Ir Bands

The aim of this study was to investigate the correlation patterns between Fourier transform infrared (FT-IR) and Raman microspectroscopic data obtained from pork muscle tissue, which helped to improve the interpretation and band assignment of the observed spectral features. The pork muscle tissue was subjected to different processing factors, including aging, salting, and heat treatment, in order to induce the necessary degree of variation of the spectra. For comparing the information gained from the two spectroscopic techniques with respect to the experimental design, multiblock principal component analysis (MPCA) was utilized for data analysis. The results showed that both FT-IR and Raman spectra were mostly affected by heat treatment, followed by the variation in salt content. Furthermore, it could be observed that IR amide I, II, and III band components appear to be effected to a different degree by brine-salting and heating. FT-IR bands assigned to specific protein secondary structures could be related to different Raman C–C stretching bands. The Raman C–C skeletal stretching bands at 1031, 1061, and 1081 cm−1 are related to the IR bands indicative of aggregated β-structures, while the Raman bands at 901 cm−1 and 934 cm−1 showed a strong correlation with IR bands assigned to α-helical structures. At the same time, the IR band at 1610 cm−1, which formerly was assigned to tyrosine in spectra originating from pork muscle, did not show a correlation to the strong tyrosine doublet at 827 and 852 cm−1 found in Raman spectra, leading to the conclusion that the IR band at 1610 cm−1 found in pork muscle tissue is not originating from tyrosine.

scholarly journals Development of a Multivariate Predictive Dissolution Model for Tablets Coated with Cellulose Ester Blends

2020 ◽  
Vol 13 (10) ◽  
pp. 311
Author(s):  
Eman M. Mohamed ◽  
Tahir Khuroo ◽  
Hamideh Afrooz ◽  
Sathish Dharani ◽  
Khaldia Sediri ◽  
...  
Keyword(s):  
Cellulose Acetate ◽  
Near Infrared ◽  
Correlation Coefficients ◽  
Partial Least Square ◽  
Least Square ◽  
Partial Least Square Regression ◽  
Cellulose Ester ◽  
Cellulose Esters ◽  
Dissolution Model ◽  
Predicted Values

The focus of the present investigation was to develop a predictive dissolution model for tablets coated with blends of cellulose acetate butyrate (CAB) 171-15 and cellulose acetate phthalate (C-A-P) using the design of experiment and chemometric approaches. Diclofenac sodium was used as a model drug. Coating weight gain (X1, 5, 7.5 and 10%) and CAB 171-15 percentage (X2, 33.3, 50 and 66.7%) in the coating composition relative to C-A-P and were selected as independent variables by full factorial experimental design. The responses monitored were dissolution at 1 (Y1), 8 (Y2), and 24 (Y3) h. Statistically significant (p < 0.05) effects of X1 on Y1 and X2 on Y1, Y2, and Y3 were observed. The models showed a good correlation between actual and predicted values as indicated by the correlation coefficients of 0.964, 0.914, and 0.932 for Y1, Y2, and Y3, respectively. For the chemometric model development, the near infrared spectra of the coated tablets were collected, and partial least square regression (PLSR) was performed. PLSR also showed a good correlation between actual and model predicted values as indicated by correlation coefficients of 0.916, 0.964, and 0.974 for Y1, Y2, and Y3, respectively. Y1, Y2, and Y3 predicted values of the independent sample by both approaches were close to the actual values. In conclusion, it is possible to predict the dissolution of tablets coated with blends of cellulose esters by both approaches.

scholarly journals Discrimination of melanoma cell lines with Fourier Transform Infrared (FTIR) spectroscopy

2020 ◽  
Author(s):  
Bijay Ratna Shakya ◽  
Hanna-Riikka Teppo ◽  
Lassi Rieppo
Keyword(s):  
Fourier Transform ◽  
Ftir Spectroscopy ◽  
Cell Lines ◽  
Melanoma Cell ◽  
Clinical Intervention ◽  
Fourier Transform Infrared ◽  
Metastatic Potential ◽  
Partial Least Square ◽  
Least Square ◽  
Melanoma Cell Lines

AbstractAmong skin cancers, melanoma is the lethal form and the leading cause of death in humans. Melanoma begins in melanocytes and is curable at early stages. Thus, early detection and evaluation of its metastatic potential are crucial for effective clinical intervention. Fourier transform infrared (FTIR) spectroscopy has gained considerable attention due to its versatility in detecting biochemical and biological features present in the samples. Changes in these features are used to differentiate between samples at different stages of the disease. Previously, FTIR spectroscopy has been mostly used to distinguish between healthy and diseased conditions. With this study, we aim to discriminate between different melanoma cell lines based on their FTIR spectra. Formalin-fixed paraffin embedded samples from three melanoma cell lines (IPC-298, SK-MEL-30 and COLO-800) were used. Statistically significant differences were observed in the prominent spectral bands of three cell lines along with shifts in peak positions. Partial least square discriminant analysis (PLS-DA) models built for the classification of three cell lines showed accuracies of 96.38 %, 95.96 % and 99.7 %, for the differentiation of IPC-298, SK-MEL-30 and COLO-800, respectively. The results suggest that FTIR spectroscopy can be used to differentiate between genetically different melanoma cells and thus potentially characterize the metastatic potential of melanoma.

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