Automated annotation and quantification of metabolites in 1H NMR data of biological origin

Alm, Erik; Slagbrand, Tove; Åberg, K. Magnus; Wahlström, Erik; Gustafsson, Ingela; Lindberg, Johan

doi:10.1007/s00216-012-5789-x

Cited by 14 publications

(31 citation statements)

References 31 publications

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“…However, an analyzed compound has to be listed in the in‐house developed database. A procedure based on generalized fuzzy Hough transform and on principal component analysis for fully automated annotation and quantification of 1 H NMR spectra has been developed . Although giving good quantitative results, a reference database with the spectra measured under the same conditions is required for analysis.…”

Section: Resultsmentioning

confidence: 99%

“…[1][2][3][4][5][6] However, for high-throughput measurements automated processing programs are preferred. [15][16][17][18][19][20][21][22] Some efforts have been made in (semi)automated compound identification and quantification using reference databases based on NMR spectroscopic profiles. [18][19][20][21] Several software packages have been developed to support automatic spectral analysis of specific matrices.…”

Section: Introductionmentioning

confidence: 99%

“…[15][16][17][18][19][20][21][22] Some efforts have been made in (semi)automated compound identification and quantification using reference databases based on NMR spectroscopic profiles. [18][19][20][21] Several software packages have been developed to support automatic spectral analysis of specific matrices. [15,16,22] However, most of these routines work in 'black box' mode, and operator cannot control the accuracy of the program output.…”

Section: Introductionmentioning

confidence: 99%

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Facilitating the performance of qNMR analysis using automated quantification and results verification

Monakhova

Diehl²

2017

Magnetic Reson in Chemistry

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Quantitative nuclear magnetic resonance (qNMR) is considered as a powerful tool for measuring the absolute amount of small molecules in complex mixtures. However, verification of the accuracy of such quantification is not a trivial task. In particular, preprocessing and integration steps are challenging and potentially erroneous. A script was developed in Matlab environment to automate qNMR analysis. Verification of the results is based on two evolving integration profiles. The analysis of binary mixtures of internal standards as well as pharmaceutical products has shown that all common artifacts (phase and baseline distortion, impurities) can be easily recognized in routine qNMR experiments. In the absence of distortion, deviation between automatically (mean value of several integrals) and manually calculated values was generally below 0.1%. The routine is independent of multiplet pattern, solvent, spectrometer, nuclei type and pulse sequence used. In general, the usage of the developed script can facilitate and verify results of routine qNMR analysis in an automatic manner. Copyright © 2017 John Wiley & Sons, Ltd.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Facilitating the performance of qNMR analysis using automated quantification and results verification

Monakhova

Diehl²

2017

Magnetic Reson in Chemistry

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“…Proton Magnetic Resonance (PNMR) spectroscopy is becoming of great importance [9][10][11][12][13][14][15][16] in the determination and quantitative analysis of natural products, food products and drug metabolites. The plant extract is a biogenetic cocktail and some of the components in this biogenetic cocktail show poor response to commonly used Diode Array, UV/VIS and Fluorescent detectors.…”

Section: Introductionmentioning

confidence: 99%

Isolation and quantification of pinitol in Argyrolobium roseum plant, by 1H-NMR

Sharma

Verma

Gupta

et al. 2016

Journal of Saudi Chemical Society

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Chemical investigations on ethanolic extract of Argyrolobium roseum led to the isolation of Pinitol as the major constituent of the plant. Pinitol is chemically known as 3-O-methyl-D-Chiro-inositol and has been found to possess anti-diabetic activity. It helps in the regeneration of beta cells, present in the areas of the pancreas called as islets -of Langerhans. These cells make and release insulin, a hormone which controls the level of glucose in the blood. Pinitol was isolated from the ethanolic extract of the plant and a sensitive & reliable method, based on Proton Nuclear Magnetic Resonance (PNMR), was developed and used as an analytical tool for quantification and identification of this relatively UV insensitive compound in the alcoholic extract of the plant. The method involves the use of pyrazinamide (an anti-tuberculosis drug), as a reference. Validation of the method was carried out by preparing a known concentration of an artificial mixture of pinitol and pyrazinamide. The recovery of pinitol in the mixture was in the range of 98.5-101.3%. Pinitol in pure form was isolated from the ethanolic extract of A. roseum by repeated column chromatography over silica gel followed by crystallization in methanol. Pinitol isolated from the plant was identified on the basis of 1 H-NMR, 13 C-NMR, DEPT (45°, 90°and 135°) experiments and mass spectral data. The method was successfully applied for the quantitation of pinitol in various extracts of the said plant.

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“…Chenomx provides a semiautomated platform for peak identification and metabolite quantitation using 1D NMR spectra (115,116). Another automated approach for annotation and quantification of metabolites in 1 H NMR spectra was recently reported (119). Metabolite concentrations are then obtained by comparing modeled metabolite peak integrals with that of an internal reference compound such as DSS (4,4dimethyl-4-silapentane-1-sulfonic acid).…”

Section: Automationmentioning

confidence: 99%