FTIR-based Fingerprinting and Chemometrics for Rapid Investigation of Antioxidant Activity from Syzygium polyanthum Extracts

2020 ◽  
Vol 21 (1) ◽  
pp. 128
Author(s):  
Eti Rohaeti ◽  
Fadila Karunina ◽  
Mohamad Rafi
Keyword(s):  
Antioxidant Activity ◽  
Solvent Extraction ◽  
Functional Groups ◽  
Total Phenolics ◽  
Principal Component ◽  
Ethanolic Extract ◽  
Ftir Spectra ◽  
Partial Least Square ◽  
Least Square ◽  
Total Phenolic

Syzygium polyanthum, known as salam in Indonesia, which is rich in phenolics compounds with high antioxidant activity. In this study, we performed the determination of total phenolics and characterization of the antioxidant activity of S. polyanthum leaves extracts using the FTIR-based fingerprinting technique. The extracts of S. polyanthum in water, ethanol, and ethanol-water (30, 50, and 70%) were measured for their antioxidant activity, total phenolics, and FTIR spectra. The antioxidant activity of S. polyanthum extract with different solvent extraction showed the highest antioxidant activity and total phenolic content is 70% and 50% ethanolic extract, respectively. The FTIR spectrum of each extract showed identical FTIR spectra patterns. According to their different solvent extraction, S. polyanthum extract could be grouped based on FTIR spectra using principal component analysis. Correlation between the functional group in the FTIR spectra with IC50 from S. polyanthum extract was analyzed using partial least square (PLS). The PLS analysis results showed that O–H, C–H sp3, C=O, C=C, C-O, and C–H aromatic are the main functional groups contributed to the antioxidant activity of S. polyanthum extract. FTIR-based fingerprinting combined with chemometrics could be used to classify different extracts of S. polyanthum and predicted functional groups having a significant contribution to antioxidant activity.

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 Influence of Cooking Conditions on Nutritional Properties and Sensory Characteristics Interpreted by E-Senses: Case-Study on Selected Vegetables

Foods ◽  
2020 ◽  
Vol 9 (5) ◽  
pp. 607
Author(s):  
Susanna Buratti ◽  
Carola Cappa ◽  
Simona Benedetti ◽  
Gabriella Giovanelli
Keyword(s):  
Antioxidant Activity ◽  
Ascorbic Acid ◽  
Nutritional Quality ◽  
Total Phenolics ◽  
Principal Component ◽  
Sensory Characteristics ◽  
Total Phenolic ◽  
Cooking Methods ◽  
Nutritional Properties ◽  
Cooking Method

This study investigates the effects of three cooking methods (boiling, steaming and microwaving) on the nutritional and physical properties of cauliflowers, carrots and sweet potatoes; e-senses were applied to interpret the sensory characteristics according to physico-chemical aspects. The nutritional quality was evaluated by determining the concentrations of key components and the antioxidant activity; e-sense data, combined with texture parameters, were processed by a principal component analysis. The cooking method and time significantly influenced the quality of the three products. Boiling, which detrimentally affected ascorbic acid, total phenolic concentration and antioxidant activity, enhanced carotene accessibility. Steaming produced losses in ascorbic acid, increasing total phenolics and carotenoids. Microwaving resulted in minor changes in ascorbic acid concentrations, preserved carotenoids and increased total phenolics. The nutritional quality was better preserved or enhanced using shorter cooking times. The elaboration of the data collected by the e-senses showed a clear evolution according to the cooking method and time. The results helped to determine the cooking method that best preserves the nutritional properties of the vegetables, highlighting the applicability of rapid instrumental methods to interpret the evolution of sensory characteristics.

scholarly journals The employment of Fourier Transform Infrared Spectroscopy (FTIR) and chemometrics for analysis of candlenut oil in binary mixture with grape seed oil

Food Research ◽  
2019 ◽  
Vol 4 (1) ◽  
pp. 184-190
Author(s):  
A.B. Riyanta ◽  
S. Riyanto ◽  
E. Lukitaningsih ◽  
Abdul Rohman
Keyword(s):  
Ftir Spectroscopy ◽  
Seed Oil ◽  
Prediction Models ◽  
Principal Component ◽  
Analytical Techniques ◽  
Grape Seed ◽  
Ftir Spectra ◽  
Partial Least Square ◽  
Least Square ◽  
Grape Seed Oil

Candlenut oil (CDO) is the target of adulteration with other plant oils to get economical profits, therefore, reliable analytical techniques should be developed. Based on the principal component analysis (PCA), grape seed oil (GSO) has the close similarity with CDO. Therefore, this study was intended to make modelling in the authentication analysis of CDO from GSO using Fourier transformed infrared (FTIR) spectroscopy in combination with chemometrics of partial least square calibration (PLSR) and discriminant analysis (DA). FTIR spectra of CDO, GSO and its binary mixtures were subjected to FTIR spectral measurement at wavenumbers of 4000-650 cm-1 , and its absorbances were used for modelling of PLSR and DA. FTIR spectra were also subjected to pre-processing including Savitzy-Golay derivatization. The optimization results showed that FTIR spectra using second derivative at the combined wavenumbers of 3000-2800 and 1600-650 cm-1 offered the optimum models. The coefficient determination (R2 ) for the relationship between actual values and FTIR predicted values was 0.9996 and 0.9975 in calibration and internal validation (prediction) models, respectively. The errors in calibration and validation were relatively low, i.e. 0.84% and 2.19 %vol/vol, respectively. Using the same FTIR spectra, DA could discriminate pure CDO and that mixed with GSO at concentration range of 1-50%vol/vol. The combination of FTIR spectroscopy and chemometrics offered effective tools for the quantification and discrimination of CDO mixed with GSO with the main advantage of its simplicity and rapidity.

scholarly journals FTIR-based fingerprinting combined with chemometrics for discrimination of Sonchus arvensis leaves extracts of various extracting solvents and the correlation with its antioxidant activity

2021 ◽  
pp. 132-140
Author(s):  
Mohamad Rafi ◽  
Winda Rismayani ◽  
Rita Merisa Sugiarti ◽  
Utami Dyah Syafitri ◽  
Wulan Tri Wahyuni ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Total Phenolics ◽  
Biological Activities ◽  
Principal Component ◽  
Partial Least Square ◽  
Pls Regression ◽  
Sample Extract ◽  
Dpph Method ◽  
Sonchus Arvensis ◽  
Extracting Solvent

Sonchus arvensis, the local name for tempuyung, is acknowledged to have many biological activities, including the antioxidant activity. This study aimed to cluster the leaves extracts based on the extracting solvent and to determine the functional groups significantly contributing to the antioxidant activity. From the water, 10%, 30%, 50%, 70% ethanol, and absolute ethanol extracts, we analyzed the total phenolics content (Folin-Ciocalteu method), antioxidant activity (DPPH method), and the FTIR spectra. The 70% ethanol extract exhibits the highest total phenolics and the highest antioxidant activity. The extracts were grouped based on the extracting solvent using the principal component analysis (PCA) with 95% total variance from its principal component 1 and 2. The partial least square (PLS) regression was employed for finding a functional group from the antioxidant constituents present in the sample extract. We predicted by PLS regression that the –OH and the C-O groups are attributed to the phenolics that give a significant contribution to the antioxidant activity of the S. arvensis leaves.

Comparative Antioxidant Potential of Bark and Leaves of Terminalia arjuna (Roxb) Wight & Arn from Himachal Pradesh

2017 ◽  
Vol 6 (1) ◽  
pp. 27 ◽  
Author(s):  
Vikas Kumar ◽  
Kamal Dev ◽  
Anuradha Sourirajan ◽  
Prem Kumar Khosla
Keyword(s):  
Antioxidant Activity ◽  
Gallic Acid ◽  
Phenolic Content ◽  
Total Phenolics ◽  
Antioxidant Activities ◽  
Ethanolic Extract ◽  
Terminalia Arjuna ◽  
Total Phenolic ◽  
Flavonoid Content ◽  
Phenolic And Flavonoid

The present study aimed to compare antioxidant activities, total phenolic and flavonoid content present in leaves and bark of Terminalia arjuna and check whether there is any correlation between phenolic content and flavonoid content with antioxidant activities or not. Phytochemical screening of ethanolic extract of leaves and bark revealed the presence of phenols, flavonoids, tannins, carbohydrates, glycosides, saponin, phytosterols and phytosteroids. Total phenolic content was found to be higher in bark (272.71±3.18 mg/g gallic acid equivalents) as compared to that of leaves (95±3.11 mg/g gallic acid equivalents). Similarly, flavonoid content of ethanolic extract of bark was found to be higher (203.95±5.13 mg/g rutin equivalents) than that of leaves (87.625±4.28 mg/g rutin equivalents). DPPH activity of ethanolic extract of bark (IC50-17.41 µg/ml) was more than that of leaves (IC50-20.22µg/ml). FRAP activity of bark (IC50- 4.781 µM Fe (II) equivalents) is more than that of leaves (IC50-7.572 µM Fe (II) equivalents). Nitric oxide (NO) scavenging activity of bark (IC50-12.87 µg/ml) was higher than that of leaves (IC50-13.91 µg/ml).The present study clearly showed that there is a correlation between total phenolics, flavonoid contents and antioxidant activity of leaves and bark of T. arjuna. The phenolic compounds and flavonoids could be major contributor to antioxidant activity of T. arjuna. Keywords: Terminalia arjuna, DPPH, FRAP, NO, IC50, Antioxidants

scholarly journals The Use of Chemometrics for Classification of Sidaguri (Sida rhombifolia) Based on FTIR Spectra and Antiradical Activities

2021 ◽  
Vol 21 (6) ◽  
pp. 1568
Author(s):  
Abdul Rohman ◽  
Asefin Nurul Ikhtiarini ◽  
Widiastuti Setyaningsih ◽  
Mohamad Rafi ◽  
Nanik Siti Aminah ◽  
...  
Keyword(s):  
Multivariate Calibration ◽  
Antioxidant Activities ◽  
Radical Scavenging ◽  
Principal Component ◽  
Ftir Spectra ◽  
Partial Least Square ◽  
Least Square ◽  
Partial Least Square Regression ◽  
Ultrasound Assisted Extraction ◽  
Sida Rhombifolia

Sidaguri (Sida rhombifolia) is one of the herbal components used in traditional medicine. The application of chemometrics in the standardization of herbal medicine is common. The objective of this study was to classify Sidaguri from different regions based on FTIR spectra with chemometrics of principal component analysis (PCA) and to correlate the antioxidant activities with FTIR spectra using the multivariate calibration of partial least square regression (PLSR). The extraction of Sidaguri powder was performed using ultrasound-assisted extraction (UAE) at optimum conditions. The obtained extracts were subjected to antiradical scavenging activities using DPPH (2,2’-diphenyl-1-picrylhydrazyl) and ABTS (2,2′-azinobis-3-ethylbenzothiazoline-6-sulfonic acid) radicals. The PCA result shows that Sidaguri from different regions could be separated using 14 wavenumbers of FTIR spectra based on the PCA's loading plot. PLSR regression using the second derivative FTIR spectra at wavenumbers of 3662–659 cm–1 could predict radical scavenging activities (RSA) of Sidaguri with R2 values of 0.9636 and 0.9024 for calibration and validation models, with RMSEC and RMSEP values of 1.45% and 2.65%, respectively. It can be concluded that FTIR spectra treated by PCA were reliable for classifying Sidaguri from different regions. At the same time, PLSR was accurate and precise enough to predict the RSA of Sidaguri.

Evaluation of antioxidants in Dong quai (Angelica sinensis) and its dietary supplements

2014 ◽  
Vol 68 (4) ◽  
Author(s):  
Anna Filipiak-Szok ◽  
Marzanna Kurzawa ◽  
Edward Szłyk
Keyword(s):  
Antioxidant Activity ◽  
Dietary Supplements ◽  
Raw Materials ◽  
Principal Component ◽  
Ethanolic Extract ◽  
Dry Mass ◽  
Total Phenolic ◽  
Angelica Sinensis ◽  
Colour Reaction ◽  
Trolox Equivalent

AbstractThe antioxidant activity (AA), total phenolic content (TPC) and total flavonoids content (TFC) in Dong quai (DQ, Angelica sinensis) raw materials and dietary supplements (DS) containing this plant were determined using the CUPRAC, FRAP and fluorescence methods. The antioxidant activity for DQ aqueous extracts revealed by CUPRAC was (1330.45 ± 1.30) μmol Trolox equivalent (TE) per 100 g of dry mass (DM), whereas the antioxidant activity as determined by FRAP was (1813.9 ± 2.0) μmol of TE per 100 g of DM. Lower values were noted for the fluorescence method than for CUPRAC and FRAP (ranging from (35.96 ± 0.3) to (304.6 ± 1.4) μmol of TE per 100 g of DM). The highest TPC values were determined for an aqueous extract of DQ ((3330.3 ± 2.3) μmol of TE per 100 g of DM), while TFC for ethanolic extracts of DQ was ((146.50 ± 0.5) mg of quercetin equivalent (QE) per 100 g of DM). Cinnamic acid, isomers of benzoic acid and derivatives of quercetin were analysed by HPLC-PDA. The ferulic acid concentration in an ethanolic extract of DQ was (21.83 ± 0.07) mg per 100 g of DM. Of the flavonols detected, rutin exhibited the highest concentration in ethanolic extract of DQ ((3.32 ± 0.13) mg of QE per 100 g of DM). Other phytochemicals (alkaloids, saponins, flavonoids, anthraquinones, tannins, steroids, etc.) were identified by phytoscreening colour reaction. The results were analysed by principal component analysis (PCA), cluster analysis and one-way ANOVA tests.

Pemanfaatan CFSRv2 untuk Statistical Downscaling menggunakan Principal Component Regression dan Partial Least Square

2019 ◽  
Vol 8 (1) ◽  
Author(s):  
Khairunnisa Khairunnisa ◽  
Rizka Pitri ◽  
Victor P Butar-Butar ◽  
Agus M Soleh
Keyword(s):  
Statistical Downscaling ◽  
General Circulation ◽  
Principal Component Regression ◽  
Circulation Model ◽  
Principal Component ◽  
Meteorological Station ◽  
Grid Size ◽  
Partial Least Square ◽  
Least Square ◽  
Output Data

This research used CFSRv2 data as output data general circulation model. CFSRv2 involves some variables data with high correlation, so in this research is using principal component regression (PCR) and partial least square (PLS) to solve the multicollinearity occurring in CFSRv2 data. This research aims to determine the best model between PCR and PLS to estimate rainfall at Bandung geophysical station, Bogor climatology station, Citeko meteorological station, and Jatiwangi meteorological station by comparing RMSEP value and correlation value. Size used was 3×3, 4×4, 5×5, 6×6, 7×7, 8×8, 9×9, and 11×11 that was located between (-40) N - (-90) S and 1050 E -1100 E with a grid size of 0.5×0.5 The PLS model was the best model used in stastistical downscaling in this research than PCR model because of the PLS model obtained the lower RMSEP value and the higher correlation value. The best domain and RMSEP value for Bandung geophysical station, Bogor climatology station, Citeko meteorological station, and Jatiwangi meteorological station is 9 × 9 with 100.06, 6 × 6 with 194.3, 8 × 8 with 117.6, and 6 × 6 with 108.2, respectively.

scholarly journals Relationships Between the Content of Phenolic Compounds and the Antioxidant Activity of Polish Honey Varieties as a Tool for Botanical Discrimination

Molecules ◽  
2021 ◽  
Vol 26 (6) ◽  
pp. 1810
Author(s):  
Monika Kędzierska-Matysek ◽  
Małgorzata Stryjecka ◽  
Anna Teter ◽  
Piotr Skałecki ◽  
Piotr Domaradzki ◽  
...  
Keyword(s):  
Principal Component Analysis ◽  
Antioxidant Activity ◽  
Phenolic Compounds ◽  
Caffeic Acid ◽  
Principal Component ◽  
Total Content ◽  
Component Analysis ◽  
Total Phenolic ◽  
Hydroxybenzoic Acid ◽  
Coumaric Acid

The study compared the content of eight phenolic acids and four flavonoids and the antioxidant activity of six Polish varietal honeys. An attempt was also made to determine the correlations between the antioxidant parameters of the honeys and their polyphenol profile using principal component analysis. Total phenolic content (TPC), total flavonoid content (TFC), antioxidant activity (ABTS) and reduction capacity (FRAP) were determined spectrophotometrically, and the phenolic compounds were determined using high-performance liquid chromatography (HPLC). The buckwheat honeys showed the strongest antioxidant activity, most likely because they had the highest concentrations of total phenols, total flavonoids, p-hydroxybenzoic acid, caffeic acid, p-coumaric acid, vanillic acid and chrysin. The principal component analysis (PCA) of the data showed significant relationships between the botanic origin of the honey, the total content of phenolic compounds and flavonoids and the antioxidant activity of the six Polish varietal honeys. The strongest, significant correlations were shown for parameters of antioxidant activity and TPC, TFC, p-hydroxybenzoic acid, caffeic acid and p-coumaric acid. Analysis of four principal components (explaining 86.9% of the total variance), as a classification tool, confirmed the distinctiveness of the Polish honeys in terms of their antioxidant activity and content of phenolic compounds.

scholarly journals A Novel Validated Injectable Colistimethate Sodium Analysis Combining Advanced Chemometrics and Design of Experiments

Molecules ◽  
2021 ◽  
Vol 26 (6) ◽  
pp. 1546
Author(s):  
Ioanna Dagla ◽  
Anthony Tsarbopoulos ◽  
Evagelos Gikas
Keyword(s):  
Design Of Experiments ◽  
High Performance ◽  
Similarity Index ◽  
Principal Component ◽  
Partial Least Square ◽  
Least Square ◽  
Partial Least Square Regression ◽  
Distance Measures ◽  
Linear Regression Models ◽  
Colistimethate Sodium

Colistimethate sodium (CMS) is widely administrated for the treatment of life-threatening infections caused by multidrug-resistant Gram-negative bacteria. Until now, the quality control of CMS formulations has been based on microbiological assays. Herein, an ultra-high-performance liquid chromatography coupled to ultraviolet detector methodology was developed for the quantitation of CMS in injectable formulations. The design of experiments was performed for the optimization of the chromatographic parameters. The chromatographic separation was achieved using a Waters Acquity BEH C8 column employing gradient elution with a mobile phase consisting of (A) 0.001 M aq. ammonium formate and (B) methanol/acetonitrile 79/21 (v/v). CMS compounds were detected at 214 nm. In all, 23 univariate linear-regression models were constructed to measure CMS compounds separately, and one partial least-square regression (PLSr) model constructed to assess the total CMS amount in formulations. The method was validated over the range 100–220 μg mL−1. The developed methodology was employed to analyze several batches of CMS injectable formulations that were also compared against a reference batch employing a Principal Component Analysis, similarity and distance measures, heatmaps and the structural similarity index. The methodology was based on freely available software in order to be readily available for the pharmaceutical industry.

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