Pyrene–neomycin conjugate: dual recognition of a DNA triple helixElectronic supplementary information (ESI) available: NMR spectra, UV spectra, extinction coefficients, melting curves of pyrene–neomycin conjugate, details of modeling studies. See http://www.rsc.org/suppdata/cc/b1/b108171c/

2001 ◽  
pp. 70-71 ◽  
Author(s):  
Liang Xue ◽  
I. Charles ◽  
Dev P. Arya
Keyword(s):  
Nmr Spectra ◽  
Uv Spectra ◽  
Supplementary Information ◽  
Extinction Coefficients ◽  
Modeling Studies ◽  
Melting Curves

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.

Synthesis of Galloyl-Coenzyme A Thioester

1982 ◽  
Vol 37 (9) ◽  
pp. 778-783 ◽  
Author(s):  
Georg G. Gross
Keyword(s):  
Absorption Band ◽  
Hydroxamic Acid ◽  
Uv Spectra ◽  
Iron Complex ◽  
Difference Spectra ◽  
Extinction Coefficients ◽  
Thioester Bond ◽  
Maximal Absorption ◽  
Major Absorption Band ◽  
Molar Extinction Coefficients

Galloyl-CoA, a potential intermediate in the biosynthesis of gallotannins, has been prepared via N-succinimidyl 4-O-β-ᴅ-glucosidogallate and 4-O-β-ᴅ-glucosidogalloyl-CoA. Besides a major absorption band at 261 nm, the UV-spectra of the purified thioester and its corresponding 4-O-glucoside contain a longer wavelenght absorption band due to the thioester linkage at 305 nm (galloyl-CoA) or at 290 nm (shoulder, glucosidogalloyl-CoA). The molar extinction coefficients ε of the two thioesters were determined via the iron-complex of 4-O-β-ᴅ-glucosidogalloyl hydroxamic acid; ε261-values of 19.5 × 106 [cm2 mol-1] and 21.5 × 106 [cm2 mol-1] were calculated for galloyl-CoA and its glucoside, respectively. Difference spectra, i.e. absorbance before esterolysis and after, revealed maximal absorption of the thioester bond at 310 nm (⊿ε = 7.4 × 106 [cm2 mol-1]) for galloyl-CoA and at 282 nm (⊿ε = 7.2 × 106 [cm2 mol-6]) for glu- cosidogalloyl-CoA. The two thioesters were further characterized by determining their half-lifes during hydroxylaminolysis and alkaline hydrolysis.

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