13C-NMR Analysis of Essential Oils

Formáček, Viktor; Kubeczka, Karl-Heinz

doi:10.1007/978-94-009-7642-9_13

Cited by 8 publications

(3 citation statements)

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“…A.05.04 data-handling system, a single injector port and two flame ionization detectors (FID). Two fused-silica capillary columns with different polarities were used: SPB-1 ( The identity of the major compounds was also confirmed by 13 C-NMR without previous separation of the components, following the pioneering work done by Formàcek and Kubeczka (1982) and according to an experimental procedure and computerized method. 8,9 This technique has proved to be useful in the investigation of the composition of essential oils, particularly in the identification of sesquiterpenoids or diterpenoids poorly separated by GC or having similar MS spectra.…”

Section: Essential Oil Analysismentioning

confidence: 99%

“…Two fused-silica capillary columns with different polarities were used: SPB-1 ( The identity of the major compounds was also confirmed by 13 C-NMR without previous separation of the components, following the pioneering work done by Formàcek and Kubeczka (1982) and according to an experimental procedure and computerized method. 8,9 This technique has proved to be useful in the investigation of the composition of essential oils, particularly in the identification of sesquiterpenoids or diterpenoids poorly separated by GC or having similar MS spectra. 13 C-NMR spectra were recorded on the whole sample or on pentane and diethyl ether fractions on a Bruker AC 200 Fourier Transform spectrometer, operating at 50.323 MHz, equipped with a 10 mm probe in deuterated chloroform (around 200 mg oil in 2 ml of CDCl 3 ), with all shifts υ referred to internal tetramethylsilane (TMS).…”

Section: Essential Oil Analysismentioning

confidence: 99%

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Composition of the essential oil of Juniperus cedrus Webb & Berth. grown on Madeira

Cavaleiro

Salgueiro

Barroso

et al. 2002

Flavour & Fragrance J

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The essential oils isolated from twigs of Juniperus cedrus Webb & Berth. grown on Madeira were analysed by GC, GC-MS and 13 C-NMR. The oils consisted mainly of monoterpene hydrocarbons (53.1-87.8%), the main ones being˛-pinene (19.6-55.3%), limonene (17.3-32.7%) and -3-carene (5.5-15.7%). The sesquiterpenoid fraction (4.1-22.3%) was dominated by E-caryophyllene (1.6-7.4%), while sandaracopimaradiene (0.1-6.1%), isoabienol (0.5-1.3%) and trans-totarol (0.4-2.2%) were the main diterpenoids (2.2-11.9%). Oct-1-en-3-ol (1.0-2.2%) was the major constituent of the non-terpenic fraction (1.3-2.7%). The composition of our oil samples differed to some extent from that reported for J. cedrus oil grown on the Canary Islands.

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Section: Essential Oil Analysismentioning

confidence: 99%

Section: Essential Oil Analysismentioning

confidence: 99%

Composition of the essential oil of Juniperus cedrus Webb & Berth. grown on Madeira

Cavaleiro

Salgueiro

Barroso

et al. 2002

Flavour & Fragrance J

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“…27 In this particular case, NPs were not characterized in crude mixtures strictly speaking butafter an appropriate HPLC chromatographyon the basis of 1D and 2D NMR data of an isolated compound. To our knowledge, dereplication using 13 C NMR was initiated even earlier, i.e., in 1982, on essential oils, 28 the process being automated later in 1995. 29 The associated algorithm worked with an in-house DB containing the δc of volatile mono-and sesquiterpenes recorded in CDCl 3 .…”

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confidence: 99%

MixONat, a Software for the Dereplication of Mixtures Based on ¹³C NMR Spectroscopy

et al. 2020

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Whether chemists or biologists, researchers dealing with metabolomics require tools to decipher complex mixtures. As a part of metabolomics and initially dedicated to identifying bioactive natural products, dereplication aims at reducing the usual timeconsuming process of known compounds isolation. Mass spectrometry and nuclear magnetic resonance are the most commonly reported analytical tools during dereplication analysis. Though it has low sensitivity, 13 C NMR has many advantages for such a study. Notably, it is nonspecific allowing simultaneous high-resolution analysis of any organic compounds including stereoisomers. Since NMR spectrometers nowadays provide useful data sets in a reasonable time frame, we have embarked upon writing software dedicated to 13 C NMR dereplication. The present study describes the development of a freely distributed algorithm, namely MixONat and its ability to help researchers decipher complex mixtures. Based on Python 3.5, MixONat analyses a { 1 H}-13 C NMR spectrum optionally combined with DEPT-135 and 90 datato distinguish carbon types (i.e., CH 3 , CH 2 , CH, and C)as well as a MW filtering. The software requires predicted or experimental carbon chemical shifts (δc) databases and displays results that can be refined based on user interactions. As a proof of concept, this 13

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Nuclear Magnetic Resonance as Analytical Tool for Crude Plant Extracts

Bilia

2014

Encyclopedia of Analytical Chemistry

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Authentication, quality control, and stability testing of crude plant extracts are generally achieved and well established through HPLC, HPTLC, and capillary GC, using specific detectors such as UV–vis, RI, and coupled systems (MS), which allow the qualitative and quantitative determination of the composition of the markers or active substances. The major disadvantages of these conventional methods lie in the time consuming for the development of simple and rapid chromatographic separation and for the preparation of samples before measurements. In addition, these techniques are not able to reveal unknown plant metabolites that can contribute to the biological activity. NMR spectroscopy is nondestructive, selective, and capable of simultaneous detection of a great number of constituents. The identification by NMR provides on both major and minor components, with no restrictions relating to volatility, polarity, or the presence of specific chromophores. Finally, the method can be applied without knowledge of the composition of the sample. NMR spectra contain information about the identity of the molecules in the extracts and are useful to quantify the constituents. NMR spectroscopy coupled with chemometric tools has been successfully applied to the characterization of various herbs and plant extracts for quality control, authentication, determining geographical origin, and detecting adulteration of herbal drugs and extracts.

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13C-NMR Analysis of Essential Oils

Cited by 8 publications

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Composition of the essential oil of Juniperus cedrus Webb & Berth. grown on Madeira

Composition of the essential oil of Juniperus cedrus Webb & Berth. grown on Madeira

MixONat, a Software for the Dereplication of Mixtures Based on ¹³C NMR Spectroscopy

Nuclear Magnetic Resonance as Analytical Tool for Crude Plant Extracts

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13C-NMR Analysis of Essential Oils

Cited by 8 publications

References 0 publications

Composition of the essential oil of Juniperus cedrus Webb & Berth. grown on Madeira

Composition of the essential oil of Juniperus cedrus Webb & Berth. grown on Madeira

MixONat, a Software for the Dereplication of Mixtures Based on 13C NMR Spectroscopy

Nuclear Magnetic Resonance as Analytical Tool for Crude Plant Extracts

Contact Info

Product

Resources

About

MixONat, a Software for the Dereplication of Mixtures Based on ¹³C NMR Spectroscopy