scholarly journals Metabolite Profile Evaluation of Indonesian Roasted Robusta Coffees by 1H NMR Technique and Chemometrics

2020 ◽  
Vol 20 (4) ◽  
pp. 850
Author(s):  
Nizar Happyana ◽  
Elvira Hermawati ◽  
Yana Maolana Syah ◽  
Euis Holisotan Hakim
Keyword(s):  
1H Nmr ◽  
Quinic Acid ◽  
Metabolite Profile ◽  
Nmr Analysis ◽  
H Nmr ◽  
Robusta Coffee ◽  
Caffeoylquinic Acid ◽  
Metabolite Profiles ◽  
Chemometric Approach ◽  
Loading Plot

In this work, 1H NMR analysis, along with a chemometrics approach, had been applied for investigating metabolite profiles of Indonesian roasted Robusta coffees obtained from Lampung and Aceh. In total, 24 compounds had been successfully detected in the 1H NMR spectra of the Robusta coffee extracts. Concentrations of some identified metabolites present in the coffees were determined by the quantitative 1H NMR technique. Orthogonal projection to latent structure-discriminant analysis (OPLSDA) was used as a primary method for the chemometric approach. OPLSDA had classified clearly the Robusta coffee samples corresponding to their origin. Loading plot and S-plot of the OPLSDA revealed characteristic metabolites for each Robusta coffee. The results indicated that quinic acid, mannose, arabinoses, and acetic acid were an important discriminant compound for Lampung Robusta coffees. Meanwhile, lipids, lactic acid, and 5-caffeoylquinic acid were found as characteristic metabolites for Aceh Robusta coffee. This report provided knowledge about the chemical composition of Lampung and Aceh Robusta coffees and shed more light on the diversity of Indonesian Robusta coffees. Furthermore, it confirmed that 1H NMR analysis coupled with chemometrics was a powerful method for evaluating and classifying metabolite profiles of the roasted Robusta coffees.

scholarly journals Metabolite Profiles of the Green Beans of Indonesian Arabica Coffee Varieties

2021 ◽  
Vol 2021 ◽  
pp. 1-9
Author(s):  
Nizar Happyana ◽  
Amelinda Pratiwi ◽  
Euis Holisotan Hakim
Keyword(s):  
1H Nmr ◽  
Inhibitory Activity ◽  
Quinic Acid ◽  
Green Beans ◽  
Arabica Coffee ◽  
Green Coffee Beans ◽  
Coffee Beans ◽  
Metabolite Profiles ◽  
Relationship Of ◽  
Alpha Glucosidase

The green beans of 3 Indonesian arabica coffee varieties, namely, ateng, buhun, and sigararutang, were analyzed with 1H NMR-based metabolomics coupled with alpha-glucosidase inhibitory activity assay. These coffees were cultivated in the same geographical conditions. The PLSDA model successfully classified the green coffee beans based on their varieties. To reveal the characteristic metabolites for each coffee variety, S-plot of two-class OPLSDA models was generated and analyzed. Ateng coffee was characterized with trigonelline, sucrose, 5-CQA, and acetic acid. The characteristic metabolites of buhun coffee were citric acid and malic acid. Meanwhile, the most discriminant compound of sigararutang coffee was quinic acid. HCA analysis revealed the lineage relationship of the 3 coffee varieties. Ateng coffee had closer lineage relationship to sigararutang compared to the buhun coffee. Alpha-glucosidase inhibitory activity of the coffee samples did not differ widely. I C 50 values of alpha-glucosidase inhibitory activity of ateng, sigararutang, and buhun coffees were 3.01 ± 0.16 , 3.14 ± 0.20 , and 5.05 ± 0.28  mg/mL, respectively. Although grown in the same geographical conditions, our results revealed that each coffee variety possessed a unique metabolome clarifying the diversity of Indonesian arabica coffees. This study verified that 1H NMR-based metabolomics is an excellence method for discovering the lineage relationship in the samples with different varieties or cultivars.

scholarly journals 1H NMR Study of the Enantioselective Binding ofΛ- andΔ-[Ru(bpy)2(m-bpy-GHK)]Cl2to the Deoxynucleotide Duplex d(5'-C1G2C3G4A5A6T7T8C9G10C11G12-3')2

2005 ◽  
Vol 3 (1-2) ◽  
pp. 109-117 ◽  
Author(s):  
A. Myari ◽  
N. Hadjiliadis ◽  
A. Garoufis
Keyword(s):  
Nmr Spectroscopy ◽  
1H Nmr ◽  
Minor Groove ◽  
Major Groove ◽  
Nmr Analysis ◽  
Groove Binding ◽  
H Nmr ◽  
Nmr Study ◽  
Oligonucleotide Duplex ◽  
Diastereomeric Complexes

The interaction of the diastereomeric complexes Λ- andΔ-[Ru(bpy)2(m-GHK)]Cl2, (GHK = glycine-histidine-lysine) to the deoxynucleotide duplex d(5'-CGCGAATTCGCG-3')2was studied by means of1H NMR spectroscopy. The diastereomers interact with the oligonucleotide duplex differently. TheΔ-[Ru(bpy)2(m-GHK)]Cl2is characterized by major groove binding close to the central part of the oligonucleotide, with both the peptide and the bipyridine ligand of the complex involved in the binding. TheΛ-[Ru(bpy)2(m-bpy-GHK)]Cl2binds loosely, approaching the helix from the minor groove. The NMR analysis shows that the peptide (GHK) binding has a determinative role in the interactions of both diastereomers with the oligonucleotide.

Quantification of capsaicinoids from chili peppers using 1H NMR without deuterated solvent

2019 ◽  
Vol 11 (14) ◽  
pp. 1939-1950 ◽  
Author(s):  
Thays Cardoso Valim ◽  
Danyelle Alves Cunha ◽  
Carla Santana Francisco ◽  
Wanderson Romão ◽  
Paulo Roberto Filgueiras ◽  
...  
Keyword(s):  
1H Nmr ◽  
Nmr Analysis ◽  
H Nmr ◽  
Chili Peppers

Validation of method to quantify capsaicinoids in commercial chili peppers by 1H NMR analysis without deuterated solvent.

A rapid quantitative 1H NMR analysis of kinsenoside and other bioactive principles from Anoectochilus formosanus

2016 ◽  
Vol 8 (28) ◽  
pp. 5645-5650 ◽  
Author(s):  
Li-Ying Hsieh ◽  
Hsiu-Hui Chan ◽  
Hsin-Yi Hung ◽  
Chao-Lin Kuo ◽  
Jin-Bin Wu ◽  
...  
Keyword(s):  
1H Nmr ◽  
Nmr Spectra ◽  
Nmr Analysis ◽  
H Nmr ◽  
Anoectochilus Formosanus

1H NMR spectra of samples 1–9 (A–I).

Conformational study on ribonucleoside O-phosphonylmethyl derivatives by 1H NMR spectroscopy

1985 ◽  
Vol 50 (8) ◽  
pp. 1899-1905 ◽  
Author(s):  
Milena Masojídková ◽  
Jaroslav Zajíček ◽  
Miloš Buděšínský ◽  
Ivan Rosenberg ◽  
Antonín Holý
Keyword(s):  
Nmr Spectroscopy ◽  
1H Nmr ◽  
1H Nmr Spectroscopy ◽  
Conformational Study ◽  
H Nmr ◽  
Conformational Properties

Conformational properties of ribonucleoside 5'-O-phosphonylmethyl derivatives have been determined by 1H NMR spectroscopy and compared with those of natural nucleosides and 5'-nucleotides.

119Sn, 13C and 1H NMR Spectra of Tris(1-butyl)stannyl D-Glucuronate

1997 ◽  
Vol 62 (8) ◽  
pp. 1169-1176 ◽  
Author(s):  
Antonín Lyčka ◽  
Jaroslav Holeček ◽  
David Micák
Keyword(s):  
Chemical Shift ◽  
Carbonyl Group ◽  
1H Nmr ◽  
Equatorial Plane ◽  
Title Compound ◽  
Nmr Spectra ◽  
Hydroxyl Groups ◽  
Carboxylic Group ◽  
H Nmr ◽  
Oxygen Atoms

The 119Sn, 13C and 1H NMR spectra of tris(1-butyl)stannyl D-glucuronate have been measured in hexadeuteriodimethyl sulfoxide, tetradeuteriomethanol and deuteriochloroform. The chemical shift values have been assigned unambiguously with the help of H,H-COSY, TOCSY, H,C-COSY and 1H-13C HMQC-RELAY. From the analysis of parameters of 119Sn, 13C and 1H NMR spectra of the title compound and their comparison with the corresponding spectra of tris(1-butyl)stannyl acetate and other carboxylates it follows that in solutions of non-coordinating solvents (deuteriochloroform) the title compound is present in the form of more or less isolated individual molecules with pseudotetrahedral environment around the central tin atom and with monodentately bound carboxylic group. The interaction of tin atom with oxygen atoms of carbonyl group and hydroxyl groups of the saccharide residue - if they are present at all - are very weak. In solutions in coordinating solvents (hexadeuteriodimethyl sulfoxide or tetradeuteriomethanol), the title compound forms complexes with one molecule of the solvent. Particles of these complexes have a shape of trigonal bipyramid with the 1-butyl substituents in equatorial plane and the oxygen atoms of monodentate carboxylic group and coordinating solvent in axial positions.

A 15N, 13C, and 1H NMR study of reaction products from arylguanidines and chloroformate esters

1991 ◽  
Vol 56 (7) ◽  
pp. 1505-1511 ◽  
Author(s):  
Antonín Lyčka ◽  
Karel Palát
Keyword(s):  
1H Nmr ◽  
Nmr Spectra ◽  
Reaction Products ◽  
H Nmr ◽  
Nmr Study

The 15N, 13C, and 1H NMR spectra of the reaction products from arylguanidines with two mols of chloroformate esters have been measured. With application of the corresponding 15N isotopomer it has been proved that the reaction products have the structures IIIa-IIIc.

Synthesis and Structure Assignment of 2-(4-Methoxybenzyl)cyclohexyl β-D-Glucopyranoside Enantiomers

2006 ◽  
Vol 71 (10) ◽  
pp. 1470-1483 ◽  
Author(s):  
David Šaman ◽  
Pavel Kratina ◽  
Jitka Moravcová ◽  
Martina Wimmerová ◽  
Zdeněk Wimmer
Keyword(s):  
Analytical Data ◽  
Chiral Hplc ◽  
Nmr Analysis ◽  
Target Structure ◽  
Enantiomerically Pure ◽  
Whole Cells ◽  
H Nmr ◽  
Structure Assignment ◽  
Related Compounds ◽  
C Nmr

Glucosylation of the cis- and trans-isomers of 2-(4-methoxybenzyl)cyclohexan-1-ol (1a/1b, 2a/2b, 1a or 2a) was performed to prepare the corresponding alkyl β-D-glucopyranosides, mainly to get analytical data of pure enantiomers of the glucosides (3a-6b), required for subsequent investigations of related compounds with biological activity. One of the employed modifications of the Koenigs-Knorr synthesis resulted in achieving 85-95% yields of pure β-anomers 3a/3b, 4a/4b, 3a or 4a of protected intermediates, with several promoters and toluene as solvent, yielding finally the deprotected products 5a/5b, 6a/6b, 5a or 6a as pure β-anomers. To obtain enantiomerically pure β-anomers of the target structure (3a, 4a, 5a and 6a) for unambiguous structure assignment, an enzymic reduction of 2-(4-methoxybenzyl)cyclohexan-1-one by Saccharomyces cerevisiae whole cells was performed to get (1S,2S)- and (1S,2R)-enantiomers (1a and 2a) of 2-(4-methoxybenzyl)cyclohexan-1-ol. The opposite enantiomers of alkyl β-D-glucopyranosides (5b and 6b) were obtained by separation of the diastereoisomeric mixtures 5a/5b and 6a/6b by chiral HPLC. All stereoisomers of the products (3a-6b) were subjected to a detailed 1H NMR and 13C NMR analysis.

Synthesis and characterization of novel chiral derivatizing agents containing β-keto-anthracene adducts (KAAs) by 1H-NMR: aromatic influence and chiral alcohol absolute configuration determination

2019 ◽  
Vol 17 (3) ◽  
pp. 541-554
Author(s):  
Neeranuth Intakaew ◽  
Puracheth Rithchumpon ◽  
Chanatkran Prommin ◽  
Saranphong Yimklan ◽  
Nawee Kungwan ◽  
...  
Keyword(s):  
1H Nmr ◽  
Absolute Configuration ◽  
Synthesis And Characterization ◽  
Chiral Alcohols ◽  
Chiral Alcohol ◽  
Aromatic Rings ◽  
H Nmr ◽  
Chiral Derivatizing Agents

New chiral derivatizing agents and the effect of aromatic rings were investigated for absolute configuration of chiral alcohols via1H-NMR.

Different submicellar solubilization mechanisms revealed by 1H NMR and 2D diffusion ordered spectroscopy (DOSY)

2020 ◽  
Vol 22 (19) ◽  
pp. 11075-11085
Author(s):  
Mengjian Wu ◽  
Zhaoxia Wu ◽  
Shangwu Ding ◽  
Zhong Chen ◽  
Xiaohong Cui
Keyword(s):  
Nmr Spectroscopy ◽  
Sodium Dodecyl Sulfate ◽  
1H Nmr ◽  
Sodium Dodecyl ◽  
Butyl Methacrylate ◽  
H Nmr ◽  
Molecular Scale ◽  
Two Systems ◽  
Dodecyl Sulfate ◽  
Triton X

Different submicellar solubilization mechanisms of two systems, Triton X-100/tetradecane and sodium dodecyl sulfate (SDS)/butyl methacrylate, are revealed on the molecular scale by 1H NMR spectroscopy and 2D diffusion ordered spectroscopy (DOSY).

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