1D and 2D NMR spectra of coffee from 27 countries

Abstract 715 green coffee samples were gathered by Almacafé S.A. (Bogotá, Colombia) between 2012 and 2014 from 27 different countries and analysed at the Nuclear Magnetic Resonance (NMR) laboratory at Universidad del Valle (Cali, Colombia). Over 1000 methanolic coffee extracts were prepared and a total of 4563 spectra were acquired in a fully automatic manner using a 400 MHz NMR spectrometer (Bruker Biospin, Germany). The dataset spans the variance that could be expected for an industrial application of origin monitoring, including samples from different harvest time, collected over several years and processed by at least two distinct operators. The resulting 1D and 2D spectra can be used to develop and evaluate feature extraction methods, multivariate algorithms and automation monitoring techniques, as a dataset for teaching, or as a reference for new studies on similar samples and approach.

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Morin as a Preservative for Delaying Senescence of Banana

Biomolecules ◽

10.3390/biom8030052 ◽

2018 ◽

Vol 8 (3) ◽

pp. 52 ◽

Cited By ~ 4

Author(s):

Hong Zhu ◽

Jiali Yang ◽

Yueming Jiang ◽

Jun Zeng ◽

Xuesong Zhou ◽

...

Keyword(s):

Amino Acids ◽

Principal Component Analysis ◽

Nuclear Magnetic Resonance ◽

Nmr Spectroscopy ◽

Nmr Spectra ◽

Nutritional Value ◽

Principal Component ◽

2D Nmr ◽

Climacteric Fruit ◽

2D Nmr Spectra

Banana is a climacteric fruit with desirable palatability and high nutritional value. It ripens rapidly accompanied with metabolite changes during postharvest storage. In this work, morin was applied to treat banana to delay senescence. Nuclear magnetic resonance (NMR) spectroscopy was used to monitor the changes of metabolite composition and levels in banana. The results showed that morin significantly delayed the changes of color and firmness. 1D and 2D NMR spectra reflected that the levels and composition of metabolites were changed with the senescence initiation. The principal component analysis revealed that the first principal components responsible for banana senescence were carbohydrates, amino acids, lipids and phenolics. Morin treatment delayed the transformation of starch to glucose, fructose and sucrose, accelerated the accumulations of alanine and γ-Amino-butyrate (GABA), postponed the generations of valine and l-aspartic acid, suppressed the degradation of saponin a. It indicated that morin was effective in delaying banana senescence.

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Nuclear Magnetic Resonance Spectroscopic Behaviour of Some Selective Natural Flavonoids: A Look Through

Mini-Reviews in Organic Chemistry ◽

10.2174/1570193x16666181224110603 ◽

2020 ◽

Vol 17 (2) ◽

pp. 185-196

Author(s):

Shyamal K. Jash ◽

Dilip Gorai ◽

Lalan C. Mandal ◽

Rajiv Roy

Keyword(s):

Nuclear Magnetic Resonance ◽

Natural Products ◽

Magnetic Resonance ◽

Hard Core ◽

2D Nmr ◽

Vital Role ◽

Spectral Technique ◽

Nmr Techniques ◽

Significant Class ◽

Nuclear Magnetic

Flavonoids are considered as a significant class of compounds among the natural products, exhibiting a variety of structural skeletons as well as multidirectional biological potentials. In structural elucidations of natural products, Nuclear Magnetic Resonance (NMR) spectroscopy has been playing a vital role; the technique is one of the sharpest tools in the hands of natural products chemists. The present resume deals with hard-core applications of such spectral technique, particularly in structural elucidation of flavonoids; different NMR techniques including 1H-NMR, 13C-NMR, and 2D-NMR [viz. 1H-1H COSY, COLOC, HMBC, HMQC] are described in detail.

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P052 Nuclear magnetic resonance metabolomic profiling of IBD patients under anti-TNF treatment. Are the pathways network deregulated?

Journal of Crohn s and Colitis ◽

10.1093/ecco-jcc/jjz203.181 ◽

2020 ◽

Vol 14 (Supplement_1) ◽

pp. S160-S160

Author(s):

S Notararigo ◽

M Martin-Pastor ◽

J E Dominguez Munoz ◽

M Barreiro-de Acosta

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Nmr Spectra ◽

Mononuclear Cells ◽

High Rate ◽

Resonance Spectroscopy ◽

Serum Samples ◽

Spectral Window ◽

Metabolomic Study ◽

Nuclear Magnetic

Abstract Background The deregulation of immune system cell response implies loss of T-cell apoptosis, high rate of proinflammatory cytokines production and subsequent exacerbate activation of TNF-α pathway. The use of biologic antibody decrease inflammation rate and symptoms, but it remains unclear if it has a direct effect on the pathways activation/inactivation on peripheral blood mononuclear cells (PBMCs). The aim of this study is evaluate the role of nuclear magnetic resonance spectroscopy (NMR) applied to the metabolomic study of serum samples isolated from fresh blood from inflammatory bowel disease (IBD) patients under IFX treatment to understand the activated/inactivated pathways of PBMCs. Methods A case–control study was performed. Inclusion criteria were IBD patients under IFX treatment. Blood samples were obtained in Crohn’s disease (CD) and ulcerative colitis (UC) patients before IFX and in healthy controls (CTRL). CD patients were divided into subgroups according to the gut affected, in Ileocolic (IC), ileum and colon. NMR samples of the serum were collected and measured according to Standard Operation Procedures. Three types of NMR spectra were measured for each serum sample (1Hnoepresat, 1Hcpmgpresat and 1HDfilterpresat). The signal in each NMR spectrum was integrated in a series of equidistant little portion of the spectrum called buckets of a constant width of 0.04 ppm, covering the complete 1H NMR spectral window from −5 to 14 ppm. Buckets in regions depleted from signal at the two extremes of the spectrum were discarded as well as those in the proximity of the water peak at ca. 4.7 ppm which was affected by the presaturation. The vectors corresponding to a number of samples of two or more groups can be rapidly analysed using Multivariant Statistical Analysis methods. Results Twenty-two IBD patients (12 CD and nine UC) were included, 10 CTRL were also included. The metabolomic analyses of the NMR spectra of the serum of the different patients and control groups by the fingerprinting and targeting profiling strategies provided OPLS-DA statistical models (Figure 1) that permitted the successful classification of certain groups of samples which are summarised in Table 1. Conclusion The results of this pilot NMR metabolomic study of serum samples of IBD found a series of spectral fingerprints that are able to discriminate between groups of patients CTRL and CD, which underlines its potential use for the diagnosis of the disease.

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The metal nuclear magnetic resonance spectra of some tin(II) and lead(II) complexes with polydentate phosphines

Canadian Journal of Chemistry ◽

10.1139/v83-307 ◽

1983 ◽

Vol 61 (8) ◽

pp. 1795-1799 ◽

Cited By ~ 13

Author(s):

Philip A. W. Dean

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Nmr Spectra ◽

Narrow Range ◽

Chemical Shifts ◽

Nuclear Magnetic Resonance Spectra ◽

Magnetic Resonance Spectra ◽

Nuclear Magnetic

The previously reported 1:1 complexes formed in MeNO2, between M(SbF6)2 (M = Sn or Pb) and Ph2P(CH2)2PPh2, PhP[(CH2)2PPh2]2, MeC(CH2PPh2)3, P[(CH2)2PPh2]3, and [Formula: see text] have been studied by metal (119Sn or 207Pb) nmr. The metal chemical shifts span the comparatively narrow range of −586 to −792 ppm and 60 to −269 ppm, relative to the resonance of MMe4, for 119Sn and 207Pb nmr, respectively. The implications of these data regarding the denticity of the ligand in M(P[(CH2)2PPh2]3)2+ are discussed, and a comparison with the metal nmr spectra of related stannous and plumbous complexes is made.

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Improved frequency selectivity for presaturation of H2O in 2D NMR spectra of proteins

Journal of Magnetic Resonance (1969) ◽

10.1016/0022-2364(90)90272-b ◽

1990 ◽

Vol 86 (2) ◽

pp. 400-405

Author(s):

Michael G Zagorski

Keyword(s):

Nmr Spectra ◽

2D Nmr ◽

Frequency Selectivity ◽

2D Nmr Spectra

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Differential Analysis of 2D NMR Spectra: New Natural Products from a Pilot-Scale Fungal Extract Library

Angewandte Chemie International Edition ◽

10.1002/anie.200603821 ◽

2007 ◽

Vol 46 (6) ◽

pp. 901-904 ◽

Cited By ~ 47

Author(s):

Frank C. Schroeder ◽

Donna M. Gibson ◽

Alice C. L. Churchill ◽

Punchapat Sojikul ◽

Eric J. Wursthorn ◽

...

Keyword(s):

Natural Products ◽

Nmr Spectra ◽

2D Nmr ◽

Pilot Scale ◽

Differential Analysis ◽

Fungal Extract ◽

2D Nmr Spectra

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A Metabolomic Approach to Beer Characterization

Molecules ◽

10.3390/molecules26051472 ◽

2021 ◽

Vol 26 (5) ◽

pp. 1472

Author(s):

Nicola Cavallini ◽

Francesco Savorani ◽

Rasmus Bro ◽

Marina Cocchi

Keyword(s):

Nuclear Magnetic Resonance ◽

Nmr Spectroscopy ◽

Magnetic Resonance ◽

Analytical Methods ◽

Nmr Spectra ◽

Full Spectrum ◽

The Past ◽

Beer Consumption ◽

Metabolomic Approach ◽

Chemometric Tools

The consumers’ interest towards beer consumption has been on the rise during the past decade: new approaches and ingredients get tested, expanding the traditional recipe for brewing beer. As a consequence, the field of “beeromics” has also been constantly growing, as well as the demand for quick and exhaustive analytical methods. In this study, we propose a combination of nuclear magnetic resonance (NMR) spectroscopy and chemometrics to characterize beer. 1H-NMR spectra were collected and then analyzed using chemometric tools. An interval-based approach was applied to extract chemical features from the spectra to build a dataset of resolved relative concentrations. One aim of this work was to compare the results obtained using the full spectrum and the resolved approach: with a reasonable amount of time needed to obtain the resolved dataset, we show that the resolved information is comparable with the full spectrum information, but interpretability is greatly improved.

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Elucidating Tricin-Lignin Structures: Assigning Correlations in HSQC Spectra of Monocot Lignins

Polymers ◽

10.3390/polym10080916 ◽

2018 ◽

Vol 10 (8) ◽

pp. 916 ◽

Cited By ~ 14

Author(s):

Wu Lan ◽

Fengxia Yue ◽

Jorge Rencoret ◽

José del Río ◽

Wout Boerjan ◽

...

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Chemical Shift ◽

Nmr Spectra ◽

Model Compounds ◽

Heteronuclear Correlation ◽

Nmr Methods ◽

Nuclear Magnetic ◽

Lignin Structure

Tricin [5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one] is a flavone that has been found to be incorporated in grass lignin polymers via 4′–O–β coupling. Herein, we investigated the tricin-lignin structure using nuclear magnetic resonance (NMR) methods by comparing the 1H–13C heteronuclear correlation (HSQC) NMR spectra of the isolated lignin with a series of dimeric and trimeric tricin-4′–O–β-ether model compounds. Results showed that the tricin moiety significantly affects the chemical shift of the Cβ/Hβ of 4′–O–β unit, producing peaks at around δC/δH 82.5–83.5/4.15–4.45, that differ from the Cβ/Hβ correlations from normal 4–O–β units formed solely by monolignols, and that have to date been unassigned.

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New Antimalarial and Antimicrobial Tryptamine Derivatives from the Marine Sponge Fascaplysinopsis reticulata

Marine Drugs ◽

10.3390/md17030167 ◽

2019 ◽

Vol 17 (3) ◽

pp. 167 ◽

Cited By ~ 5

Author(s):

Pierre-Eric Campos ◽

Emmanuel Pichon ◽

Céline Moriou ◽

Patricia Clerc ◽

Rozenn Trépos ◽

...

Keyword(s):

Plasmodium Falciparum ◽

Minimum Inhibitory Concentration ◽

Marine Sponge ◽

Nmr Spectra ◽

Inhibitory Concentration ◽

Chemical Study ◽

2D Nmr ◽

Antimicrobial Activities ◽

2D Nmr Spectra ◽

Ic50 Values

Chemical study of the CH2Cl2-MeOH (1:1) extract of the sponge Fascaplysinopsis reticulata collected in Mayotte highlighted three new tryptophan derived alkaloids, 6,6′-bis-(debromo)-gelliusine F (1), 6-bromo-8,1′-dihydro-isoplysin A (2) and 5,6-dibromo-8,1′-dihydro-isoplysin A (3), along with the synthetically known 8-oxo-tryptamine (4) and the three known molecules from the same family, tryptamine (5), (E)-6-bromo-2′-demethyl-3′-N-methylaplysinopsin (6) and (Z)-6-bromo-2′-demethyl-3′-N-methylaplysinopsin (7). Their structures were elucidated by 1D and 2D NMR spectra and HRESIMS data. All compounds were evaluated for their antimicrobial and their antiplasmodial activities. Regarding antimicrobial activities, the best compounds are (2) and (3), with minimum inhibitory concentration (MIC) of 0.01 and 1 µg/mL, respectively, towards Vibrio natrigens, and (5), with MIC values of 1 µg/mL towards Vibrio carchariae. In addition the known 8-oxo-tryptamine (4) and the mixture of the (E)-6-bromo-2′-demethyl-3′-N-methylaplysinopsin (6) and (Z)-6-bromo-2′-demethyl-3′-N-methylaplysinopsin (7) showed moderate antiplasmodial activity against Plasmodium falciparum with IC50 values of 8.8 and 8.0 µg/mL, respectively.

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