Intra- and intermolecular complexation in C(6) monoazacoronand substituted cyclodextrinsElectronic supplementary information (ESI) available: 1H 600 MHz 2D ROESY NMR spectra. See http://www.rsc.org/suppdata/ob/b3/b316450k/

2004 ◽  
Vol 2 (9) ◽  
pp. 1381 ◽  
Author(s):  
Julia S. Lock ◽  
Bruce L. May ◽  
Philip Clements ◽  
Stephen F. Lincoln ◽  
Christopher J. Easton
Keyword(s):  
Nmr Spectra ◽  
Supplementary Information ◽  
2D Roesy ◽  
2D Roesy Nmr

scholarly journals Linkage of α-cyclodextrin-terminated poly(dimethylsiloxanes) by inclusion of quasi bifunctional ferrocene

2013 ◽  
Vol 9 ◽  
pp. 1278-1284 ◽  
Author(s):  
Helmut Ritter ◽  
Berit Knudsen ◽  
Valerij Durnev
Keyword(s):  
Electron Microscopy ◽  
Mass Spectrometry ◽  
Light Scattering ◽  
Ir Spectroscopy ◽  
Nmr Spectra ◽  
H Nmr ◽  
Scattering Measurements ◽  
End Groups ◽  
2D Roesy ◽  
2D Roesy Nmr

We report the noncovalent linkage of terminally substituted oligo(dimethylsiloxanes) bearing α-cyclodextrins (α-CD) as host end groups for the cyclopentadienyl rings of ferrocene. This double complexation of unsubstituted ferrocene leads to a supramolecuar formation of the siloxane strands. Structural characterization was performed by the use of 1H NMR and IR spectroscopy and by mass spectrometry. Electron microscopy studies and dynamic light scattering measurements show a significant decrease of the derivative size after the complexation with ferrocene. In addition, further evidence for the successful complexation of the end groups was verified by the shifts of the protons in the 1H NMR spectra and in the correlation signals of the 2D ROESY NMR spectra.

scholarly journals Analysis of Inclusion Complexes of Clotrimazole and Differently Substituted α, β and γ Cyclodextrins by NMR Spectroscopy

2001 ◽  
Vol 71 (3) ◽  
pp. 497-506
Author(s):  
Hajnal Kelemen ◽  
Bela Noszal ◽  
Gabor Orgovan
Keyword(s):  
Nmr Spectroscopy ◽  
Stability Constant ◽  
Inclusion Complexes ◽  
Antifungal Agent ◽  
Nmr Spectra ◽  
High Stability ◽  
Cyclodextrin Derivatives ◽  
Cyclodextrin Complexes ◽  
2D Roesy ◽  
2D Roesy Nmr

Clotrimazole, a widely used imidazole-type antifungal agent and its cyclodextrin complexes were studied. Stoichiometries, structures and stability constants of the inclusion complexes with fourteen different cyclodextrin derivatives were characterized using NMR spectroscopy as primary technique. The cyclodextrin complexes were found to be of high stability (logK ] 2). 2D ROESY NMR spectra revealed the formation of isomeric complexes with every cyclodextrin studied. The highest stability constant was observed with sulfobutylated β-CD, and interestingly enough the heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin showed the lowest stability.

scholarly journals ASICS: an R package for a whole analysis workflow of 1D 1H NMR spectra

2019 ◽  
Vol 35 (21) ◽  
pp. 4356-4363 ◽  
Author(s):  
Gaëlle Lefort ◽  
Laurence Liaubet ◽  
Cécile Canlet ◽  
Patrick Tardivel ◽  
Marie-Christine Père ◽  
...  
Keyword(s):  
Metabolic Pathways ◽  
Nmr Spectra ◽  
Complex Mixture ◽  
R Package ◽  
Statistical Analyses ◽  
Supplementary Information ◽  
Automatic Identification ◽  
Analysis Workflow ◽  
Expert Analysis ◽  
New Biomarkers

Abstract Motivation In metabolomics, the detection of new biomarkers from Nuclear Magnetic Resonance (NMR) spectra is a promising approach. However, this analysis remains difficult due to the lack of a whole workflow that handles spectra pre-processing, automatic identification and quantification of metabolites and statistical analyses, in a reproducible way. Results We present ASICS, an R package that contains a complete workflow to analyse spectra from NMR experiments. It contains an automatic approach to identify and quantify metabolites in a complex mixture spectrum and uses the results of the quantification in untargeted and targeted statistical analyses. ASICS was shown to improve the precision of quantification in comparison to existing methods on two independent datasets. In addition, ASICS successfully recovered most metabolites that were found important to explain a two level condition describing the samples by a manual and expert analysis based on bucketing. It also found new relevant metabolites involved in metabolic pathways related to risk factors associated with the condition. Availability and implementation ASICS is distributed as an R package, available on Bioconductor. Supplementary information Supplementary data are available at Bioinformatics online.

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