Combinatorial organic materials research (COMR): design, synthesis and screening of a 225-membered materials library of liquid crystalline fluorinated p-quaterphenylsElectronic supplementary information (ESI) available: tables of product yield and purity, and NMR spectra and HPLC traces.. See http://www.rsc.org/suppdata/ob/b2/b212107g/

2003 ◽  
Vol 1 (9) ◽  
pp. 1609-1624 ◽  
Author(s):  
Oliver Deeg ◽  
Peter Bäuerle
Keyword(s):  
Nmr Spectra ◽  
Liquid Crystalline ◽  
Organic Materials ◽  
Product Yield ◽  
Supplementary Information ◽  
Design Synthesis ◽  
Materials Research ◽  
Yield And Purity

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.

scholarly journals Influence of molecular structure on helicoidal structure and NMR spectra of chiral liquid crystalline esters

2017 ◽  
Vol 66 (2) ◽  
pp. 25-35
Author(s):  
Anna Drzewicz ◽  
Marzena Tykarska ◽  
Mateusz Szala ◽  
Magdalena Żurowska
Keyword(s):  
Molecular Structure ◽  
Nmr Spectra ◽  
Liquid Crystalline ◽  
Room Temperature ◽  
Alkyl Chain ◽  
Light Reflection ◽  
13C Nmr Spectra ◽  
1H And 13C Nmr ◽  
Antiferroelectric Phase ◽  
Helicoidal Structure

Three-ring chiral liquid crystalline compounds, forming antiferroelectric phase, differing in the structure of alkyl chain and in the substitution of benzene ring by fluorine atoms were studied. The measurements of helical pitch, based on the selective light reflection phenomenon, were performed as well as 1H and 13C NMR spectra at room temperature were registered. The influence of molecular structure as well as the type of helicoidal structure on the chemical shift of signals coming from chiral center was observed. Keywords: liquid crystals, helicoidal structure, nuclear magnetic resonance, antiferroelectric phase

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