Rapid Identification of Candida Species by Using Nuclear Magnetic Resonance Spectroscopy and a Statistical Classification Strategy

ABSTRACT Nuclear magnetic resonance (NMR) spectra were acquired from suspensions of clinically important yeast species of the genus Candida to characterize the relationship between metabolite profiles and species identification. Major metabolites were identified by using two-dimensional correlation NMR spectroscopy. One-dimensional proton NMR spectra were analyzed by using a staged statistical classification strategy. Analysis of NMR spectra from 442 isolates of Candida albicans, C. glabrata, C. krusei, C. parapsilosis, and C. tropicalis resulted in rapid, accurate identification when compared with conventional and DNA-based identification. Spectral regions used for the classification of the five yeast species revealed species-specific differences in relative amounts of lipids, trehalose, polyols, and other metabolites. Isolates of C. parapsilosis and C. glabrata with unusual PCR fingerprinting patterns also generated atypical NMR spectra, suggesting the possibility of intraspecies discontinuity. We conclude that NMR spectroscopy combined with a statistical classification strategy is a rapid, nondestructive, and potentially valuable method for identification and chemotaxonomic characterization that may be broadly applicable to fungi and other microorganisms.

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Antifungal Effects on Metabolite Profiles of Medically Important Yeast Species Measured by Nuclear Magnetic Resonance Spectroscopy

Antimicrobial Agents and Chemotherapy ◽

10.1128/aac.00439-06 ◽

2006 ◽

Vol 50 (12) ◽

pp. 4018-4026 ◽

Cited By ~ 14

Author(s):

Muireann Coen ◽

Jennifer Bodkin ◽

Damla Power ◽

William A. Bubb ◽

Uwe Himmelreich ◽

...

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Nmr Spectra ◽

Yeast Species ◽

Antifungal Drugs ◽

Resonance Spectroscopy ◽

H Nmr ◽

Broth Microdilution Method ◽

Antifungal Effects ◽

Nuclear Magnetic

ABSTRACT Drug-induced inhibition of fungal growth is used in the diagnostic laboratory to predict therapeutic efficacy but is relatively slow, and determination of endpoints can be problematic. Nuclear magnetic resonance (NMR) spectroscopy identifies the metabolic complement of microorganisms while monitoring utilization of constituents of the incubation medium. This technique may provide a rapid and objective indicator of antifungal effects. We evaluated the effects of caspofungin, amphotericin B (AMB), and voriconazole on metabolic profiles of yeast species cultured in RPMI-2% glucose-morpholinepropanesulfonic acid buffer in microtiter plates in a proof-of-principle study. 1H NMR spectra were obtained using Bruker NMR spectrometers at 1H frequencies of 600 and 360 MHz. Metabolites were identified by two-dimensional correlation NMR spectra, and relative peak integrals were calculated from one-dimensional 1H NMR spectra. MICs were determined by a modification of the Clinical and Laboratory Standards Institute broth microdilution method M27-A. Utilization of glucose and branched-chain and aromatic amino acid substrates was accompanied by fungal production of acetate, acetaldehyde, ethanol, formate, fumarate, glycerol, lactate, pyruvate, and succinate. Clear-cut metabolic endpoints indicating a greater than 50% reduction in substrate utilization and fungal metabolite production which correlated with MICs were noted at 16 and 24 h for all three drugs. At 8 h, reductions of greater than 50% for selected metabolites were noted for caspofungin and AMB. Direct NMR-based observation of metabolic alterations in yeast cultures reveals changes in key metabolic pathways and should be evaluated formally as a rapid technique for determining susceptibility to antifungal drugs.

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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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Study of the biologically active acyclic ureas by nuclear magnetic resonance

Bulletin of the Karaganda University Chemistry series ◽

10.31489/2020ch4/60-74 ◽

2020 ◽

Vol 100 (4) ◽

pp. 60-74

Author(s):

А.А. Bakibaev ◽

◽

М.Zh. Sadvakassova ◽

V.S. Malkov ◽

R.Sh. Еrkasov ◽

...

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Functional Groups ◽

13C Nmr ◽

Nmr Spectra ◽

Chemical Shifts ◽

Biologically Active ◽

Resonance Spectroscopy ◽

13C Nmr Spectra ◽

Nuclear Magnetic

A wide variety of acyclic ureas comprising alkyl, arylalkyl, acyl, and aryl functional groups are investigated by nuclear magnetic resonance spectroscopy. In general, spectral characteristics of more than 130 substances based on acyclic ureas dissolved in deuterated dimethyl sulfoxide at room temperature are studied. The re-sults obtained based on the studies of 1H and 13C NMR spectra of urea and its N-alkyl-, N-arylalkyl-, N-aryl- and 1,3-diaryl derivatives are presented, and the effect of these functional groups on the chemical shifts in carbonyl and amide moieties in acyclic urea derivatives is discussed. An introduction of any type of substitu-ent (electron-withdrawing or electron-donating) into urea molecule is stated to result in a strong upfield shift in 13C NMR spectra relatively to unsubstituted urea. A strong sensitivity of NH protons to the presence of acyl and aryl groups in nuclear magnetic resonance spectra is pointed out. In some cases, qualitative depend-encies between the chemical shifts in the NMR spectra and the structure of the studied acyclic ureas are re-vealed. A summary of the results on chemical shifts in the NMR spectra of the investigated substances allows determining the ranges of chemical shift variations of the key protons and carbon atoms in acyclic ureas. The literature describing the synthesis procedures are provided. The results obtained significantly expand the methods of reliable identification of biologically active acyclic ureas and their metabolites that makes it promising to use NMR spectroscopy both in biochemistry and in clinical practice.

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Recent Advances in Solid-State Nuclear Magnetic Resonance Spectroscopy

Annual Review of Analytical Chemistry ◽

10.1146/annurev-anchem-061417-125852 ◽

2018 ◽

Vol 11 (1) ◽

pp. 485-508 ◽

Cited By ~ 15

Author(s):

Sharon E. Ashbrook ◽

John M. Griffin ◽

Karen E. Johnston

Keyword(s):

Nuclear Magnetic Resonance ◽

Solid State ◽

Nmr Spectroscopy ◽

Magnetic Resonance ◽

Solid State Nmr ◽

Spectral Lines ◽

Atomic Scale ◽

Resonance Spectroscopy ◽

Diverse Range ◽

Nuclear Magnetic

The sensitivity of nuclear magnetic resonance (NMR) spectroscopy to the local atomic-scale environment offers great potential for the characterization of a diverse range of solid materials. Despite offering more information than its solution-state counterpart, solid-state NMR has not yet achieved a similar level of recognition, owing to the anisotropic interactions that broaden the spectral lines and hinder the extraction of structural information. Here, we describe the methods available to improve the resolution of solid-state NMR spectra and the continuing research in this area. We also highlight areas of exciting new and future development, including recent interest in combining experiment with theoretical calculations, the rise of a range of polarization transfer techniques that provide significant sensitivity enhancements, and the progress of in situ measurements. We demonstrate the detailed information available when studying dynamic and disordered solids and discuss the future applications of solid-state NMR spectroscopy across the chemical sciences.

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Composition dependent transport diffusion in non-ideal mixtures from spatially resolved nuclear magnetic resonance spectroscopy

Physical Chemistry Chemical Physics ◽

10.1039/c8cp05539d ◽

2018 ◽

Vol 20 (44) ◽

pp. 28185-28192 ◽

Cited By ~ 2

Author(s):

Christian F. Pantoja ◽

Y. Mauricio Muñoz-Muñoz ◽

Lorraine Guastar ◽

Jadran Vrabec ◽

Julien Wist

Keyword(s):

Nuclear Magnetic Resonance ◽

Diffusion Coefficient ◽

Nmr Spectroscopy ◽

Magnetic Resonance ◽

Magnetic Resonance Spectroscopy ◽

Resonance Spectroscopy ◽

Spatially Resolved ◽

Transport Diffusion ◽

Dependent Transport ◽

Nuclear Magnetic

Nuclear magnetic resonance (NMR) spectroscopy can also be used for the measurement of the Fick diffusion coefficient.

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Use of high-resolution proton nuclear magnetic resonance spectroscopy for rapid multi-component analysis of urine.

Clinical Chemistry ◽

10.1093/clinchem/30.3.426 ◽

1984 ◽

Vol 30 (3) ◽

pp. 426-432 ◽

Cited By ~ 204

Author(s):

J R Bales ◽

D P Higham ◽

I Howe ◽

J K Nicholson ◽

P J Sadler

Keyword(s):

Nuclear Magnetic Resonance ◽

Nmr Spectroscopy ◽

Magnetic Resonance ◽

High Resolution ◽

1H Nmr ◽

1H Nmr Spectroscopy ◽

Proton Nuclear Magnetic Resonance ◽

Resonance Spectroscopy ◽

Simple Method ◽

Nuclear Magnetic

Abstract Numerous low-Mr metabolites--including creatinine, citrate, hippurate, glucose, ketone bodies, and various amino acids--have been identified in 400- and 500-MHz proton nuclear magnetic resonance (1H NMR) spectra of intact human urine. The presence of many of these was related to the specific condition of the donors: humans in different physiological states (resting, fasting, or post-exercise) and pathological conditions (e.g., diabetes mellitus, cadmium-induced renal dysfunction). We have also monitored the metabolism of simple nonendogenous compounds (methanol and ethanol) and of acetaminophen. The pH-dependencies of the NMR chemical shifts of some urine components are reported. Our studies show that high-resolution 1H NMR spectroscopy provides a fast, simple method for "fingerprint" identification of urinary compounds. In some cases, analytes can be quantified by standard additions or by comparing integrated peak areas for the metabolites with those for creatinine. Determinations of creatinine by 1H NMR spectroscopy compared well with those by an independent chemical assay based on the Jaffé reaction.

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Nuclear Magnetic Resonance Spectroscopy for Medical and Dental Applications: A Comprehensive Review

European Journal of Dentistry ◽

10.1055/s-0039-1688654 ◽

2019 ◽

Vol 13 (01) ◽

pp. 124-128 ◽

Cited By ~ 3

Author(s):

Komal Zia ◽

Talal Siddiqui ◽

Saqib Ali ◽

Imran Farooq ◽

Muhammad Sohail Zafar ◽

...

Keyword(s):

Nuclear Magnetic Resonance ◽

Nmr Spectroscopy ◽

Magnetic Resonance ◽

Analytical Techniques ◽

Resonance Spectroscopy ◽

Advantages And Disadvantages ◽

The Past ◽

Dental Applications ◽

Insight Into ◽

Nuclear Magnetic

AbstractNuclear magnetic resonance (NMR) spectroscopy is one of the most significant analytical techniques that has been developed in the past few decades. A broad range of biological and nonbiological applications ranging from an individual cell to organs and tissues has been investigated through NMR. Various aspects of this technique are still under research, and many functions of the NMR are still pending a better understanding and acknowledgment. Therefore, this review is aimed at providing a general overview of the main principles, types of this technique, and the advantages and disadvantages of NMR spectroscopy. In addition, an insight into the current uses of NMR in the field of medicine and dentistry and ongoing developments of NMR spectroscopy for future applications has been discussed.

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A Fast Self-Learning Subspace Reconstruction Method for Non-Uniformly Sampled Nuclear Magnetic Resonance Spectroscopy

Applied Sciences ◽

10.3390/app10113939 ◽

2020 ◽

Vol 10 (11) ◽

pp. 3939 ◽

Cited By ~ 1

Author(s):

Zhangren Tu ◽

Huiting Liu ◽

Jiaying Zhan ◽

Di Guo

Keyword(s):

Nuclear Magnetic Resonance ◽

Nmr Spectroscopy ◽

Magnetic Resonance ◽

The Self ◽

Resonance Spectroscopy ◽

Reconstruction Method ◽

Subspace Method ◽

High Quality ◽

Self Learning ◽

Nuclear Magnetic

Multidimensional nuclear magnetic resonance (NMR) spectroscopy is one of the most crucial detection tools for molecular structure analysis and has been widely used in biomedicine and chemistry. However, the development of NMR spectroscopy is hampered by long data collection time. Non-uniform sampling empowers rapid signal acquisition by collecting a small subset of data. Since the sampling rate is lower than that of the Nyquist sampling ratio, undersampling artifacts arise in reconstructed spectra. To obtain a high-quality spectrum, it is necessary to apply reasonable prior constraints in spectrum reconstruction models. The self-learning subspace method has been shown to possess superior advantages than that of the state-of-the-art low-rank Hankel matrix method when adopting high acceleration in data sampling. However, the self-learning subspace method is time-consuming due to the singular value decomposition in iterations. In this paper, we propose a fast self-learning subspace method to enable fast and high-quality reconstructions. Aided by parallel computing, the experiment results show that the proposed method can reconstruct high-fidelity spectra but spend less than 10% of the time required by the non-parallel self-learning subspace method.

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Ascorbic acid, a vitamin, is observed by in vivo13C nuclear magnetic resonance spectroscopy of rat liver

AJP Endocrinology and Metabolism ◽

10.1152/ajpendo.1998.274.1.e65 ◽

1998 ◽

Vol 274 (1) ◽

pp. E65-E71 ◽

Cited By ~ 3

Author(s):

Ekkehard Küstermann ◽

Joachim Seelig ◽

Basil Künnecke

Keyword(s):

Nuclear Magnetic Resonance ◽

Ascorbic Acid ◽

Nmr Spectroscopy ◽

Magnetic Resonance ◽

Rat Liver ◽

Whole Body ◽

Resonance Spectroscopy ◽

C Nmr ◽

Nuclear Magnetic

The first in vivo detection of a vitamin with nuclear magnetic resonance (NMR) is reported for mammalian liver. Vitamin C, also known as ascorbic acid, was monitored noninvasively in rat liver by “whole body”13C NMR spectroscopy at high field after infusion of [1,2-13C2]glucose into anesthetized rats. Generally, the carbon resonances of ascorbic acid overlap with those of other highly abundant cellular metabolites, thus precluding their observation in situ. This problem was resolved by taking advantage of the13C-13C spin couplings introduced by the two covalently bound13C nuclei in [1,2-13C2]glucose. During glucose metabolism, [5,6-13C2]ascorbic acid was synthesized, which also exhibited characteristic13C homonuclear spin couplings. This feature enabled the spectral discrimination of ascorbic acid from overlapping singlet resonances of other metabolites. Quantitative analysis of the spin-coupling patterns provided an estimate of the turnover rate of hepatic ascorbic acid in vivo (1.9 ± 0.4 nmol ⋅ min−1 ⋅ g−1) and a novel approach toward a better understanding of optimal ascorbic acid requirements in humans. The results obtained in vivo were confirmed with high-resolution proton and13C NMR spectroscopy of liver extracts.

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Uses of Nuclear Magnetic Resonance Spectroscopy Technique in Pharmaceutical Analysis: A Review

International Journal of Current Pharmaceutical Review and Research ◽

10.25258/ijcprr.v8i02.9189 ◽

2017 ◽

Vol 8 (02) ◽

Cited By ~ 1

Author(s):

Imad Hadi Zohra ◽

Abeer Fauzi Al-Rubaye ◽

Mohanad Jawad Kadhim

Keyword(s):

Magnetic Field ◽

Nuclear Magnetic Resonance ◽

Nmr Spectroscopy ◽

Magnetic Resonance ◽

Magnetic Resonance Spectroscopy ◽

Nuclear Magnetic Resonance Spectroscopy ◽

Ratio Method ◽

Resonance Spectroscopy ◽

Spectroscopic Techniques ◽

Nuclear Magnetic

Nuclear magnetic resonance (NMR) is a physical phenomenon in which nuclei in a magnetic field absorb and re-emit electromagnetic radiation. Many scientific techniques exploit NMR phenomena to study molecular physics, crystals, and non-crystalline materials through nuclear magnetic resonance spectroscopy. NMR phenomena are also utilized in low-field NMR, NMR spectroscopy and MRI in the Earth's magnetic field (referred to as Earth's field NMR), and in several types of magnetometers. Modern NMR spectroscopy has been emphasizing the application in biomolecular systems and plays an important role in structural biology. NMR spectroscopy is very important to identify a drug or an excipient, evaluate the level of impurities (and to elucidate the structure), observe the course of a decomposition, to evaluate residual solvents, determine the isomeric composition, i.e. the ratio of diastereomers and the enantiomeric excess by means of chiral additive, assess a single drug or drug composition, characterize a polymer mostly being a mixture and used as excipients, identify counter ions (if of organic origin and having protons), characterize an entire formulation, e.g. a tablet. Fundamentals of quantitative NMR spectroscopy NMR spectroscopy can be considered as a primary ratio method of measurement being characterized by the fact that the ratio of substances can be determined directly from the physical context of the measurement without referencing to another substance. NMR has become one of the most powerful and versatile spectroscopic techniques for the analysis of biomacromolecules, allowing characterization of biomacromolecules and their complexes up to 100 kDa. Together with X-ray crystallography.

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