scholarly journals Fast High–Resolution Mass Spectrometry and Chemometrics for Evaluation of Sensory Parameters of Commercial Coffee Blends

2021 ◽  
Vol 8 (32) ◽  
Author(s):  
Victor Cardoso ◽  
Guilherme Sabin ◽  
Leandro Hantao
Keyword(s):  
Mass Spectrometry ◽  
High Resolution ◽  
High Resolution Mass Spectrometry ◽  
Partial Least Square ◽  
Least Square ◽  
Fast Method ◽  
High Resolution Mass ◽  
Negative Ionization ◽  
Sensory Parameters ◽  
Resolution Mass

This study presents a fast method to estimate sensory parameters of commercial capsules of roasted coffee using flow injection analysis coupled to high–resolution mass spectrometry (FIA–HRMS) as an alternative to traditional sensory analysis, which is a laborious and subjective method. Over 25 types of coffee capsules were studied. The samples were partitioned into an aqueous and organic extract, which were analyzed by FIA–HRMS in the positive and negative ionization modes. Data fusion of such mass spectra was performed to explore the complementary information of sample preparation and ionization conditions. Orthogonalized partial least square discriminant analysis (OPLS–DA) models were built and trained to determine the type of capsule and to estimate important coffee parameters (e.g., acidity, bitterness, body, intensity, and roasting level), achieving accuracy values higher than 91.1%. In addition, variable importance in projection (VIP) scores enabled assignment of the elemental composition and, in some cases, putative identification of compounds in coffee (e.g., caffeine, caffearine, and quinides) that exhibited an important role in class discrimination.

scholarly journals A Study on Tissue-Specific Metabolite Variations in Polygonum cuspidatum by High-Resolution Mass Spectrometry-Based Metabolic Profiling

Molecules ◽  
2019 ◽  
Vol 24 (6) ◽  
pp. 1058 ◽  
Author(s):  
Zhijun Wu ◽  
Xiaowei Wang ◽  
Mo Chen ◽  
Hongyan Hu ◽  
Jie Cao ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
High Resolution ◽  
High Resolution Mass Spectrometry ◽  
Partial Least Square ◽  
Least Square ◽  
Plant Tissues ◽  
Polygonum Cuspidatum ◽  
Medicinal Uses ◽  
High Resolution Mass ◽  
Resolution Mass

Polygonum cuspidatum Sieb. et Zucc. is a traditional Chinese herbal medicine widely used to treat tussis, hepatitis and arthralgia. This study identified and quantitatively described the bioactive compounds in different P. cuspidatum tissues. Metabolic profiles of root, stem, leaf, flower, rhizome and seed were determined using high-resolution mass spectrometry in combination with multivariate analyses. In total, 53 metabolites, 8 reported for the first time in this species, were putatively identified and classified mainly as stilbenes, anthraquinones and flavonoids. A principal component analysis, cluster analysis and heatmap were used to depict the correlations between specimens and the relative abundance levels of these compounds in different plant tissues. An orthogonal partial least square discriminant analysis found that 13 metabolites showed distinct differences among the six plant tissues, making them potential discriminative tissue-identification markers. This study will provide guidance in comparing, selecting and exploiting the medicinal uses of different P. cuspidatum tissues.

scholarly journals Study of Grape Polyphenols by Liquid Chromatography-High-Resolution Mass Spectrometry (UHPLC/QTOF) and Suspect Screening Analysis

2015 ◽  
Vol 2015 ◽  
pp. 1-10 ◽  
Author(s):  
Riccardo Flamini ◽  
Mirko De Rosso ◽  
Luigi Bavaresco
Keyword(s):  
Mass Spectrometry ◽  
Liquid Chromatography ◽  
High Resolution ◽  
High Resolution Mass Spectrometry ◽  
Molecular Formula ◽  
Screening Analysis ◽  
Suspect Screening ◽  
High Resolution Mass ◽  
Negative Ionization ◽  
Resolution Mass

Suspect screening analysis is a targeted metabolomics method in which the identification of compounds relies on specific available information, such as their molecular formula and isotopic pattern. This method, coupled to liquid chromatography-high-resolution mass spectrometry, is effective in the study of grape metabolomics, in particular for characterization of flavonols, stilbene derivatives, and anthocyanins. For identification of compounds expected in the samples, a new database of putative compounds was expressly constructed by using the molecular information on potential metabolites of grape and wine from the literature and other electronic databases. Currently, this database contains around 1,100 compounds. The method allows identification of several hundred grape metabolites with two analyses (positive and negative ionization modes), and performing of data reprocessing using “untargeted” algorithms also provided the identification of some flavonols and resveratrol trimers and tetramers in grape for the first time. This approach can be potentially used in the study of metabolomics of varieties of other plant species.

Exploring the Active Compounds of Traditional Mongolian Medicine Agsirga in Intervention of Novel Coronavirus (2019-nCoV) Based on HPLC-Q-Exactive-MS/MS and Molecular Docking Method

2020 ◽  
Author(s):  
Jie Cheng ◽  
Yuchen Tang ◽  
Baoquan Bao ◽  
Ping Zhang
Keyword(s):  
Mass Spectrometry ◽  
Molecular Docking ◽  
High Resolution ◽  
Mass Spectra ◽  
High Resolution Mass Spectrometry ◽  
Structural Formula ◽  
Active Compounds ◽  
High Resolution Mass ◽  
Q Exactive ◽  
Resolution Mass

<p><a></a><a></a><a></a><a><b>Objective</b></a>: To screen all compounds of Agsirga based on the HPLC-Q-Exactive high-resolution mass spectrometry and find potential inhibitors that can respond to 2019-nCoV from active compounds of Agsirga by molecular docking technology.</p> <p><b>Methods</b>: HPLC-Q-Exactive high-resolution mass spectrometry was adopted to identify the complex components of Mongolian medicine Agsirga, and separated by the high-resolution mass spectrometry Q-Exactive detector. Then the Orbitrap detector was used in tandem high-resolution mass spectrometry, and the related molecular and structural formula were found by using the chemsipider database and related literature, combined with precise molecular formulas (errors ≤ 5 × 10<sup>−6</sup>) , retention time, primary mass spectra, and secondary mass spectra information, The fragmentation regularities of mass spectra of these compounds were deduced. Taking ACE2 as the receptor and deduced compounds as the ligand, all of them were pretreated by discover studio, autodock and Chem3D. The molecular docking between the active ingredients and the target protein was studied by using AutoDock molecular docking software. The interaction between ligand and receptor is applied to provide a choice for screening anti-2019-nCoV drugs.</p> <p><b>Result</b>: Based on the fragmentation patterns of the reference compounds and consulting literature, a total of 96 major alkaloids and stilbenes were screened and identified in Agsirga by the HPLC-Q-Exactive-MS/MS method. Combining with molecular docking, a conclusion was got that there are potential active substances in Mongolian medicine Agsirga which can block the binding of ACE2 and 2019-nCoV at the molecular level.</p>

Determination of quaternary ammonium compounds in food products by the method of ultra-performance liquid chromatography/high resolution mass-spectrometry

2020 ◽  
Vol 86 (8) ◽  
pp. 23-31
Author(s):  
V. G. Amelin ◽  
D. S. Bolshakov
Keyword(s):  
Mass Spectrometry ◽  
High Resolution ◽  
Quaternary Ammonium ◽  
High Resolution Mass Spectrometry ◽  
Food Products ◽  
Quaternary Ammonium Compounds ◽  
High Resolution Mass ◽  
Ammonium Compounds ◽  
Resolution Mass

The goal of the study is developing a methodology for determination of the residual amounts of quaternary ammonium compounds (QAC) in food products by UHPLC/high-resolution mass spectrometry after water-acetonitrile extraction of the determined components from the analyzed samples. The identification and determination of QAC was carried out on an «UltiMate 3000» ultra-high-performance liquid chromatograph (Thermo Scientific, USA) equipped with a «maXis 4G» high-resolution quadrupole-time-of-flight mass spectrometric detector and an ion spray «ionBooster» source (Bruker Daltonics, Germany). Samples of milk, cheese (upper cortical layer), dumplings, pork, chicken skin and ground beef were used as working samples. Optimal conditions are specified for chromatographic separation of the mixture of five QAC, two of them being a mixture of homologues with a linear structure (including isomeric forms). The identification of QAC is carried out by the retention time, exact mass of the ions, and coincidence of the mSigma isotopic distribution. The limits for QAC detection are 0.1 – 0.5 ng/ml, the determination limits are 1 ng/ml for aqueous standard solutions. The determinable content of QAC in food products ranges within 1 – 100 ng/g. The results of analysis revealed the residual amount of QAC present in all samples, which confirms data of numerous sources of information about active use of QAC-based disinfectants in the meat and dairy industry. The correctness of the obtained results is verified by introduction of the additives in food products at a level of 10 ng/g for each QAC. The relative standard deviation of the analysis results does not exceed 0.18. The duration of the analysis is 30 – 40 min.

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