scholarly journals Identification of Tentative Traceability Markers with Direct Implications in Polyphenol Fingerprinting of Red Wines: Application of LC-MS and Chemometrics Methods

Separations ◽  
2021 ◽  
Vol 8 (12) ◽  
pp. 233
Author(s):  
Laurentiu Mihai Palade ◽  
Constantin Croitoru ◽  
Camelia Albu ◽  
Gabriel Lucian Radu ◽  
Mona Elena Popa
Keyword(s):  
Discriminant Analysis ◽  
High Performance ◽  
Red Wine ◽  
Storage Period ◽  
Principal Component ◽  
Data Matrix ◽  
Red Wines ◽  
Liquid Chromatography Mass Spectrometry ◽  
Phenolic Profiles ◽  
Stage 1

This study investigated the potential of using the changes in polyphenol composition of red wine to enable a more comprehensive chemometric differentiation and suitable identification of authentication markers. Based on high performance liquid chromatography-mass spectrometry (HPLC-MS) data collected from Feteasca Neagra, Merlot, and Cabernet Sauvignon finished wines, phenolic profiles of relevant classes were investigated immediately after vinification (Stage 1), after three months (Stage 2) and six months (Stage 3) of storage, respectively. The data were subjected to multivariate analysis, and resulted in an initial vintage differentiation by principal component analysis (PCA), and variety grouping by canonical discriminant analysis (CDA). Based on polyphenol common biosynthesis route and on the PCA correlation matrix, additional descriptors were investigated. We observed that the inclusion of specific compositional ratios into the data matrix allowed for improved sample differentiation. We obtained simultaneous discrimination according to the considered oenological factors (variety, vintage, and geographical origin) as well as the respective clustering applied during the storage period. Subsequently, further discriminatory investigations to assign wine samples to their corresponding classes relied on partial least squares-discriminant analysis (PLS-DA); the classification models confirmed the clustering initially obtained by PCA. The benefits of the presented fingerprinting approach might justify its selection and warrant its potential as an applicable tool with improved authentication capabilities in red wines.

scholarly journals Potential of Cooperage Byproducts Rich in Ellagitannins to Improve the Antioxidant Activity and Color Expression of Red Wine Anthocyanins

Foods ◽  
2019 ◽  
Vol 8 (8) ◽  
pp. 336 ◽  
Author(s):  
María Luisa Escudero-Gilete ◽  
Dolores Hernanz ◽  
Celia Galán-Lorente ◽  
Francisco J. Heredia ◽  
María José Jara-Palacios
Keyword(s):  
Antioxidant Activity ◽  
Phenolic Compounds ◽  
High Performance ◽  
Red Wine ◽  
Model Solution ◽  
Red Wines ◽  
Liquid Chromatography Mass Spectrometry ◽  
Wood Shavings ◽  
Technology Applications ◽  
Antioxidant Characteristics

Cooperage byproducts are an important source of phenolic compounds that could be used for wine technology applications. The effects of the addition of two types of oak wood shavings (American, AOW, and Ukrainian, UOW) on the antioxidant activity and color of red wine anthocyanins, in a wine model solution, were evaluated by spectrophotometric and colorimetric analyses. Phenolic compounds from shavings, mainly ellagitannins, were determined by ultra-high-performance liquid chromatography/mass spectrometry (UHPLC/MS). Antioxidant and copigmentation effects varied depending on the type of shavings (AOW and UOW) and the phenolic concentration (100, 400, and 500 mg/L). Phenolic compounds from shavings improved the color characteristics (darker and more bluish color) and the copigmentation effect of red wine anthocyanins, being UOW a better source of copigments than AOW shavings. The best antioxidant activity was found for the 400 and 500 mg/L model solutions for both types of shavings. Results show a winemaking technological application based on the repurposing of cooperage byproducts, which could improve color and antioxidant characteristics of red wines.

scholarly journals Human Melanoma-Cell Metabolic Profiling: Identification of Novel Biomarkers Indicating Metastasis

2020 ◽  
Vol 21 (7) ◽  
pp. 2436 ◽  
Author(s):  
Mariangela Kosmopoulou ◽  
Aikaterini F. Giannopoulou ◽  
Aikaterini Iliou ◽  
Dimitra Benaki ◽  
Aristeidis Panagiotakis ◽  
...  
Keyword(s):  
Discriminant Analysis ◽  
High Resolution ◽  
Least Squares ◽  
Partial Least Squares ◽  
Cell Lines ◽  
High Performance ◽  
Principal Component ◽  
Metastatic Tumor ◽  
Human Melanoma ◽  
Melanoma Metastasis

Melanoma is the most aggressive type of skin cancer, leading to metabolic rewiring and enhancement of metastatic transformation. Efforts to improve its early and accurate diagnosis are largely based on preclinical models and especially cell lines. Hence, we herein present a combinational Nuclear Magnetic Resonance (NMR)- and Ultra High Performance Liquid Chromatography-High-Resolution Tandem Mass Spectrometry (UHPLC-HRMS/MS)-mediated untargeted metabolomic profiling of melanoma cells, to landscape metabolic alterations likely controlling metastasis. The cell lines WM115 and WM2664, which belong to the same patient, were examined, with WM115 being derived from a primary, pre-metastatic, tumor and WM2664 clonally expanded from lymph-node metastases. Metabolite samples were analyzed using NMR and UHPLC-HRMS. Multivariate statistical analysis of high resolution NMR and MS (positive and negative ionization) results was performed by Principal Component Analysis (PCA), Partial Least Squares-Discriminant Analysis (PLS-DA) and Orthogonal Partial Least Squares-Discriminant Analysis (OPLS-DA), while metastasis-related biomarkers were determined on the basis of VIP lists, S-plots and Student’s t-tests. Receiver Operating Characteristic (ROC) curves of NMR and MS data revealed significantly differentiated metabolite profiles for each cell line, with WM115 being mainly characterized by upregulated levels of phosphocholine, choline, guanosine and inosine. Interestingly, WM2664 showed notably increased contents of hypoxanthine, myo-inositol, glutamic acid, organic acids, purines, pyrimidines, AMP, ADP, ATP and UDP(s), thus indicating the critical roles of purine, pyrimidine and amino acid metabolism during human melanoma metastasis.

scholarly journals Improved Phenolic Compositions and Sensory Attributes of Red Wines by Saccharomyces cerevisiae Mutant CM8 Overproducing Cell-Wall Mannoproteins

Processes ◽  
2020 ◽  
Vol 8 (11) ◽  
pp. 1483
Author(s):  
Phoency F.-H. Lai ◽  
Po-Chun Hsu ◽  
Bo-Kang Liou ◽  
Rupesh D. Divate ◽  
Pei-Ming Wang ◽  
...  
Keyword(s):  
Saccharomyces Cerevisiae ◽  
Cell Wall ◽  
Red Wine ◽  
Raw Materials ◽  
Principal Component ◽  
Consumer Preference ◽  
Quality Attributes ◽  
Sensory Attributes ◽  
Red Wines ◽  
High Mannose

The objective of this study was to improve the quality attributes of red wines by Saccharomyces cerevisiae (BCRC 21685) mutant CM8 with overexpression of high-mannose mannoproteins, with respective to phenolic compositions, colorimetric parameters, and consumer sensory attributes. The CM8 was mutated by ethyl methane sulfonate and showed the ability of overproducing cell wall mannoproteins selected by killer-9 toxin-containing YPD plates. Kyoho grapes were used as raw materials. It is interesting to find that the cell wall mannoproteins isolated from CM8 mutant possessed a significantly higher mannose content in the polysaccharide fraction (81% w/w) than that did from parent strain (66% w/w). The red wines made of winter grapes and CM8 (CM8-WIN) showed significantly greater total tannins, flavonols, and anthocyanins levels, as well as higher color, higher flavor, and higher consumer preference than those by its SC counterpart (SC-WIN). The characteristics of the red wines studied were further elucidated by principal component analysis. Conclusively, using CM8 starter could effectively endow the red wine with high-quality attributes via the interactions of high-mannose mannoproteins with wine compounds.

scholarly journals Development and Validation of Spectrophotometric and High-Performance Column Liquid Chromatographic Methods for the Simultaneous Determination of Dienogest and Estradiol Valerate in Pharmaceutical Preparations

2010 ◽  
Vol 93 (3) ◽  
pp. 862-868 ◽  
Author(s):  
Mehmet Gökhan Çağlayan ◽  
Ismail Murat Palabiyik ◽  
Feyyaz Onur
Keyword(s):  
Simultaneous Determination ◽  
High Performance ◽  
Pharmaceutical Preparation ◽  
Internal Standard ◽  
Pharmaceutical Preparations ◽  
Principal Component ◽  
Data Matrix ◽  
Estradiol Valerate ◽  
Concentration Data

Abstract Simultaneous determination of dienogest (DIE) and estradiol valerate (EST) in sugar-coated tablets was performed by using HPLC and spectrophotometry. In HPLC, the separation was achieved on an ACE C8 column using the mobile phase acetonitrileNH4NO3 (0.03 M, pH 5.4; 70 + 30, v/v) at a flow rate of 2 mL/min. The detection wavelength was 280 nm, and cyproterone acetate was selected as an internal standard. The linearity range was 3.045.0 g/mL for DIE and 18.0100.0 g/mL for EST. As spectrophotometric methods, two chemometric methods, principal component regression and partial least-squares, were developed. In the chemometric techniques, the concentration data matrix was prepared by using mixtures containing these drugs in methanolwater (3 + 1, v/v). The absorbance data matrix corresponding to the concentration data matrix in these methods was obtained by the measurement of absorbances in their zero-order spectra; then, the calibration was obtained by using the data matrix for the prediction of unknown concentrations of DIE and EST in their binary mixture. Working ranges were found as 2.024.0 g/mL for DIE and 20.0270.0 g/mL EST in the methods. These three developed methods were validated and successfully applied to a pharmaceutical preparation, a sugar-coated tablet, and the results were compared with each other.

scholarly journals Application of Spectroscopic UV-Vis and FT-IR Screening Techniques Coupled with Multivariate Statistical Analysis for Red Wine Authentication: Varietal and Vintage Year Discrimination

Molecules ◽  
2019 ◽  
Vol 24 (22) ◽  
pp. 4166 ◽  
Author(s):  
Elisabeta-Irina Geană ◽  
Corina Teodora Ciucure ◽  
Constantin Apetrei ◽  
Victoria Artem
Keyword(s):  
Discriminant Analysis ◽  
Principal Component ◽  
Total Variance ◽  
Red Wines ◽  
Linear Discriminant ◽  
Vis Spectroscopy ◽  
Ft Ir ◽  
Wine Authentication ◽  
Analytical Approaches

One of the most important issues in the wine sector and prevention of adulterations of wines are discrimination of grape varieties, geographical origin of wine, and year of vintage. In this experimental research study, UV-Vis and FT-IR spectroscopic screening analytical approaches together with chemometric pattern recognition techniques were applied and compared in addressing two wine authentication problems: discrimination of (i) varietal and (ii) year of vintage of red wines produced in the same oenological region. UV-Vis and FT-IR spectra of red wines were registered for all the samples and the principal features related to chemical composition of the samples were identified. Furthermore, for the discrimination and classification of red wines a multivariate data analysis was developed. Spectral UV-Vis and FT-IR data were reduced to a small number of principal components (PCs) using principal component analysis (PCA) and then partial least squares discriminant analysis (PLS-DA) and linear discriminant analysis (LDA) were performed in order to develop qualitative classification and regression models. The first three PCs used to build the models explained 89% of the total variance in the case of UV-Vis data and 98% of the total variance for FR-IR data. PLS-DA results show that acceptable linear regression fits were observed for the varietal classification of wines based on FT-IR data. According to the obtained LDA classification rates, it can be affirmed that UV-Vis spectroscopy works better than FT-IR spectroscopy for the discrimination of red wines according to the grape variety, while classification of wines according to year of vintage was better for the LDA based FT-IR data model. A clear discrimination of aged wines (over six years) was observed. The proposed methodologies can be used as accessible tools for the wine identity assurance without the need for costly and laborious chemical analysis, which makes them more accessible to many laboratories.

scholarly journals Exploratory and discriminant analysis of plant phenolic profiles obtained by UV–vis scanning spectroscopy

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Monique Souza ◽  
Jucinei José Comin ◽  
Rodolfo Moresco ◽  
Marcelo Maraschin ◽  
Claudinei Kurtz ◽  
...  
Keyword(s):  
Discriminant Analysis ◽  
Cover Crops ◽  
Weed Management ◽  
Principal Component ◽  
R Package ◽  
Supervised Machine Learning ◽  
Change Analysis ◽  
Fast Analysis ◽  
Allelopathic Potential ◽  
Phenolic Profiles

Abstract Some species of cover crops produce phenolic compounds with allelopathic potential. The use of math, statistical and computational tools to analyze data obtained with spectrophotometry can assist in the chemical profile discrimination to choose which species and cultivation are the best for weed management purposes. The aim of this study was to perform exploratory and discriminant analysis using R package specmine on the phenolic profile of Secale cereale L., Avena strigosa L. and Raphanus sativus L. shoots obtained by UV–vis scanning spectrophotometry. Plants were collected at 60, 80 and 100 days after sowing and at 15 and 30 days after rolling in experiment in Brazil. Exploratory and discriminant analysis, namely principal component analysis, hierarchical clustering analysis, t-test, fold-change, analysis of variance and supervised machine learning analysis were performed. Results showed a stronger tendency to cluster phenolic profiles according to plant species rather than crop management system, period of sampling or plant phenologic stage. PCA analysis showed a strong distinction of S. cereale L. and A. strigosa L. 30 days after rolling. Due to the fast analysis and friendly use, the R package specmine can be recommended as a supporting tool to exploratory and discriminatory analysis of multivariate data.

Evaluation and comparison of bioactive constituents of Artemisiae argyi Folium collected at different developmental stages

2020 ◽  
Author(s):  
Dan Zhang ◽  
Limin Yao ◽  
Yaqing Chang ◽  
Guiya Yang ◽  
Zijing Xue ◽  
...  
Keyword(s):  
Herbal Medicine ◽  
High Performance ◽  
Developmental Stages ◽  
Principal Component ◽  
Food Supplement ◽  
Gas Chromatography Mass Spectrometry ◽  
Bioactive Components ◽  
Bioactive Constituents ◽  
Dynamic Changes ◽  
Phenolic Profiles

Abstract Background Artemisiae argyi Folium has been used as herbal medicine and food supplement in China and other Asian countries. There is no report about whether the different developmental stages can influence the bioactive compositions of Artemisiae argyi Folium. Objective To investigate the dynamic changes of bioactive constituents of Artemisiae argyi Folium collected at different developmental stages. Methods The volatile and nonvolatile bioactive components in Artemisiae argyi Folium collected at six different developmental stages were analyzed by gas chromatography-mass spectrometry and high performance liquid chromatography. Chemometrics analysis, including principal component analysis and partial least squares discrimination analysis were further performed to compare and discriminate the Artemisiae argyi Folium samples based on the analysis results. Results The results indicated the bioactive compositions in Artemisiae argyi Folium had obvious change during the period of growth. The volatile compositions of Artemisiae argyi Folium collected at different stages are the same, while their relative contents are different. Six volatile compounds could be regarded as chemical markers, which were responsible for the intergroup differences. The phenolic profiles of Artemisiae argyi Folium at different stages indicated a similar composition while variated content levels of main phenolic compounds. Conclusions The comparative results will facilitate better understanding of dynamic changes of bioactive constituents of Artemisiae argyi Folium samples collected at different stages and provide useful information for cultivation and utilization of this herbal medicine. Highlights The volatile and nonvolatile bioactive components in Artemisiae argyi Folium collected at different developmental stages were evaluated and compared for the first time.

scholarly journals Species Classification and Quality Assessment of Cangzhu (Atractylodis Rhizoma) by High-Performance Liquid Chromatography and Chemometric Methods

2013 ◽  
Vol 2013 ◽  
pp. 1-7 ◽  
Author(s):  
Yong-Gang Xia ◽  
Bing-You Yang ◽  
Qiu-Hong Wang ◽  
Jun Liang ◽  
Di Wang ◽  
...  
Keyword(s):  
High Performance Liquid Chromatography ◽  
Liquid Chromatography ◽  
Discriminant Analysis ◽  
Quality Assessment ◽  
High Performance ◽  
Principal Component ◽  
Chemometric Methods ◽  
Species Classification ◽  
Linear Discriminant

Fast and sensitive high-performance liquid chromatography (HPLC) coupled with chemometric methods was utilized to assist in the quality assessment of Cangzhu (Atractylodis Rhizoma). By comparative analysis of chromatographic profiles, twelve common peaks were selected for multivariate analysis. Principal component analysis (PCA) and orthogonal partial least squares discriminant analysis (OPLS-DA) of the chromatographic data demonstrated that 16 batches of Cangzhu samples could be welldifferentiated and categorized into two groups, which were closely related to their species (Atractylodes chinensis and A. lancea). By loading plots of PCA and OPLS-DA, the “common peaks” 2, 10, and 12 were defined as “marker peaks,” which were identified as atractylodinol, (4E,6E,12E)-tetradecatriene-8,10-diyne-1,3-diyl diacetate, and atractylodin, respectively. These three “marker peaks” were then simultaneously quantified for further controlling the quality of Cangzhu, which showed acceptable linearity, both intraday and interday precisions (RSD ≤ 2.30%), repeatability (RSD ≤ 2.82%), and the recoveries of the three analytes in the range of 96.57–100.16%, with RSDs less than 1.46%. Finally, linear discriminant analysis (LDA) was successfully used to build predictive models of the group membership based on the contents of three marker peaks. Results of the present study demonstrated that HPLC-based metabolic profiling coupled with chemometric methods and quantificational determination was a very flexible, reliable, and effective way for homogeneity evaluation and quality assessment of traditional Chinese medicine.

scholarly journals Validation and Application of High-Performance Liquid Chromatographic and Spectrophotometric Methods for Simultaneous Estimation of Nebivolol and Hydrochlorothiazide: A Novel Approach to Multivariate Calibrations by R-Software Environment

2009 ◽  
Vol 92 (5) ◽  
pp. 1356-1365 ◽  
Author(s):  
Nagaraj Gowda ◽  
Surender Panghal ◽  
Kalamkar Vipul ◽  
Mashru Rajshree
Keyword(s):  
High Performance ◽  
Principal Component ◽  
Reversed Phase ◽  
Data Matrix ◽  
Simultaneous Estimation ◽  
Absorption Data ◽  
Software Environment ◽  
Concentration Data ◽  
R Software ◽  
Spectrophotometric Methods

Abstract A fast, simple reversed-phase HPLC method and two spectrophotometric methods based on principal component regression and partial least squares calibrations were developed for determination of nebivolol (NEB) and hydrochlorothiazide (HCTZ) in formulations without prior separation or masking. The HPLC assay utilized a Phenomenex-Luna RP-18(2) 250 4.6 mm, 5 m column with acetonitrile0.03 aqueous formic acid, pH 3.3 (65 + 35, v/v), mobile phase at a flow rate of 1.0 mL/min, and UV detection at 277 nm. The retention times of NEB and HCTZ were 2.133 and 2.877 min, respectively. The total run time was <4 min. Chemometric calibrations were constructed by using an absorption data matrix corresponding to a concentration data matrix, with measurements in the range of 231310 nm ( 1 nm) in their zero-order spectra using 16 samples in a training set. The chemometric numerical computations were obtained by using R-Software Environment (Version 2.1.1). The proposed methods were validated for various International Conference on Harmonization regulatory parameters like linearity, range, accuracy, precision, robustness, LOD, LOQ, and HPLC system suitability. Laboratory-prepared mixtures and commercial tablet formulations were successfully analyzed using the developed methods. All results were acceptable and confirmed that the method is suitable for its intended use.

scholarly journals Geographical Origin Traceability of Red Wines Based on Chemometric Classification via Organic Acid Profiles

2017 ◽  
Vol 2017 ◽  
pp. 1-7 ◽  
Author(s):  
Xian-Yong Huang ◽  
Zi-Tao Jiang ◽  
Jin Tan ◽  
Rong Li
Keyword(s):  
Organic Acid ◽  
High Performance ◽  
Principal Component ◽  
Pinot Noir ◽  
Red Wines ◽  
Multivariate Statistical ◽  
Linear Discriminant ◽  
Grape Varieties ◽  
Chromatographic Profiles

A preliminary study on the chemometric classification of red wines produced from different grape varieties and geographical origins was performed based on their chromatographic profiles of organic acids. Tartaric, malic, citric, lactic, acetic, and succinic acids in wines were detected via high performance liquid chromatography (HPLC). Employing multivariate statistical methods including principal component analysis (PCA) and linear discriminant analysis (LDA), pattern recognition models were built for the classification of the investigated wines regarding the grape varieties and geographical origins. The PCA clearly grouped the wines according to variety, and the LDA further offered 100% classification ability toward geographical identification of the wines and the leave-one-out cross-validated assignments were 100%, 86.7%, and 100% correct for Cabernet Sauvignon, Merlot, and Pinot Noir wines, respectively. The results reveal the potential of using chromatographic profiles of organic acid as the characteristic indices for chemometric classification of red wines.

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