scholarly journals Full Correlations across Broad NMR Spectra by Two‐Field Total Correlation Spectroscopy

ChemPhysChem ◽  
2017 ◽  
Vol 18 (19) ◽  
pp. 2772-2776 ◽  
Author(s):  
Pavel Kadeřávek ◽  
Léonard Strouk ◽  
Samuel F. Cousin ◽  
Cyril Charlier ◽  
Geoffrey Bodenhausen ◽  
...  
Keyword(s):  
Nmr Spectra ◽  
Correlation Spectroscopy ◽  
Total Correlation

Sequential assignment of NMR spectra of peptides at natural isotopic abundance with Zero and Ultra-Low Field-TOCSY

2021 ◽  
Author(s):  
Alexey S. Kiryutin ◽  
Ivan V. Zhukov ◽  
Fabien Ferrage ◽  
G Bodenhausen ◽  
Alexandra V. Yurkovskaya ◽  
...  
Keyword(s):  
High Field ◽  
Nmr Spectra ◽  
Correlation Spectroscopy ◽  
Sequential Assignment ◽  
Isotopic Abundance ◽  
Natural Isotopic Abundance ◽  
Low Field ◽  
Total Correlation ◽  
High Resolution Nmr ◽  
Novel Method

A novel method dubbed ZULF-TOCSY results from the combination of Zero and Ultra-Low Field (ZULF) with high-field, high-resolution NMR, leading to a generalization of the concept of total correlation spectroscopy...

Statistical Total Correlation Spectroscopy Editing of1H NMR Spectra of Biofluids: Application to Drug Metabolite Profile Identification and Enhanced Information Recovery

2009 ◽  
Vol 81 (15) ◽  
pp. 6458-6466 ◽  
Author(s):  
Caroline J. Sands ◽  
Muireann Coen ◽  
Anthony D. Maher ◽  
Timothy M. D. Ebbels ◽  
Elaine Holmes ◽  
...  
Keyword(s):  
Nmr Spectra ◽  
Metabolite Profile ◽  
Correlation Spectroscopy ◽  
Information Recovery ◽  
Total Correlation ◽  
Drug Metabolite

scholarly journals Single-scan ultra-selective 1D total correlation spectroscopy

2021 ◽  
Author(s):  
Peter Kiraly ◽  
Mathias Nilsson ◽  
Gareth A. Morris ◽  
Ralph W. Adams
Keyword(s):  
Nmr Spectra ◽  
Correlation Spectroscopy ◽  
Total Correlation

Fast and highly selective GEMSTONE TOCSY deconstructs complex NMR spectra.

Statistical Total Correlation Spectroscopy Scaling for Enhancement of Metabolic Information Recovery in Biological NMR Spectra

2011 ◽  
Vol 84 (2) ◽  
pp. 1083-1091 ◽  
Author(s):  
Anthony D. Maher ◽  
Judith M. Fonville ◽  
Muireann Coen ◽  
John C. Lindon ◽  
Caroline D. Rae ◽  
...  
Keyword(s):  
Nmr Spectra ◽  
Correlation Spectroscopy ◽  
Information Recovery ◽  
Total Correlation ◽  
Metabolic Information

Data-Driven Approach for Metabolite Relationship Recovery in Biological1H NMR Data Sets Using Iterative Statistical Total Correlation Spectroscopy

2011 ◽  
Vol 83 (6) ◽  
pp. 2075-2082 ◽  
Author(s):  
Caroline J. Sands ◽  
Muireann Coen ◽  
Timothy M. D. Ebbels ◽  
Elaine Holmes ◽  
John C. Lindon ◽  
...  
Keyword(s):  
Correlation Spectroscopy ◽  
Data Driven ◽  
Data Sets ◽  
Nmr Data ◽  
Total Correlation ◽  
Data Driven Approach

scholarly journals Total Correlation Spectroscopy across All NMR-Active Nuclei by Mixing at Zero Field

2020 ◽  
Vol 11 (17) ◽  
pp. 7291-7296
Author(s):  
Ivan V. Zhukov ◽  
Alexey S. Kiryutin ◽  
Fabien Ferrage ◽  
Gerd Buntkowsky ◽  
Alexandra V. Yurkovskaya ◽  
...  
Keyword(s):  
Correlation Spectroscopy ◽  
Zero Field ◽  
Total Correlation

Practical Aspects of the Preparation of the Derivatives

2015 ◽  
Author(s):  
Josi M. Seco ◽  
Emilio Quiqoa ◽  
Ricardo Riguera
Keyword(s):  
Low Temperature ◽  
Acid Chloride ◽  
Nmr Spectra ◽  
Pulse Sequences ◽  
Correlation Spectroscopy ◽  
Two Dimensional ◽  
Priority Rules ◽  
Conformational Composition ◽  
Nmr Spectrum ◽  
Priority Order

Most of the NMR spectra shown in this book and in the literature have been recorded at 250 or 300 MHz, with a few being obtained at 500 MHz for 1H NMR (the equivalent for 13C NMR). No special pulse sequences are necessary, just standard one-dimensional (1D) spectra although two-dimensional (2D) experiments (e.g., correlation spectroscopy; COSY) may be necessary in some cases in order to get an unambiguous identification of the signals relevant for the assignment. In general, 5–10 mg or less of CDA derivative dissolved in 0.5 mL of deuterated solvent are sufficient to obtain a good NMR spectrum. Temperature, solvent, and concentration used in the NMR experiments should be adequate for each CDA-substrate pair and methodology, because the method is based on the conformational composition of the AMAA derivatives in precise conditions. With the exception of the low-temperature procedure (single derivatization), a NMR probe temperature around 300 K has always been used. In general, the spectra for double-derivatization assignments should be taken in deuterated chloroform. Different NMR solvents are required only in two of the single-derivatization methods. In the assignment by low-temperature NMR, the most convenient solvent is a CS2/CD2Cl2 (4:1) mixture, which allows the use of temperatures low enough (i.e., 213 K) to obtain relevant shifts. In the procedure based on the complexation with Ba2+, the NMR solvent should be deuterated acetonitrile. The barium salt is anhydrous Ba(ClO4)2, which can be added directly to the tube by using a spatula. No weighing is necessary after shaking, as the excess salt will remain at the bottom of the NMR tube and will not disturb the experiment. (R)- and (S)-MPA, MTPA, and Boc-phenylglycine (BPG) are commercially available and can be used without further purification. The first two (MPA and MTPA) can also be purchased as acid chlorides. When using MTPA or the corresponding acid chloride [85] for the derivatization of an alcohol or amine, it should be noted that the Cahn-Ingold-Prelog priority rules assign different R/S descriptors to the acid and to the corresponding chloride; this is due to the different priority order generated by the substituents [i.e., (R)-MTPA generates the (S)-acid chloride and vice versa].

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