𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Automatic analysis of n.m.r. spectra; a practical application to the spectra of oriented 2,4-dichlorobenzaldehyde and 2-chlorobenzaldehyde

✍ Scribed by P. Diehl; J. Vogt

Publisher
John Wiley and Sons
Year
1976
Tongue
English
Weight
417 KB
Volume
8
Category
Article
ISSN
0749-1581

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

The capabilities of a novel computer program for the ‘automatic analysis of n.m.r. spectra’ [J. Magn. Reson. 19, 67 (1975)] are demonstrated in the analysis of the experimental spectra of oriented 2,4‐dichlorobenzaldehyde and 2‐chlorobenzaldehyde. In both cases solutions are found by starting from parameters which do not allow a line assignment. The fitting procedure is described in detail and the conclusion is reached that the program is a typical search program which is able to find, fully automatically, parameters which are unknown in principle. However, for reasons of efficiency, a certain amount of interaction between the computer and the spectroscopist is desirable. The structural results indicate that in both molecules, which are assumed to be planar, the O‐trans‐configuration vastly predominates and that the benzene rings are considerably distorted.

📜 SIMILAR VOLUMES

Computerized Consensus Diagnosis: A Clas
Computerized Consensus Diagnosis: A Classification Strategy for the Robust Analysis of MR Spectra. I. Application to 1H Spectra of Thyroid Neoplasms
✍ Ray L. Somorjai; Alexander E. Nikulin; Nic Pizzi; Dick Jackson; Gordon Scarth; B 📂 Article 📅 1995 🏛 John Wiley and Sons 🌐 English ⚖ 676 KB

## Abstract We introduce and apply a new classification strategy we call __computerized consensus diagnosis__ (CCD). Its purpose is to provide robust, reliable classification of biomedical data. The strategy involves the cross‐validated training of __several__ classifiers of diverse conceptual and

Combined use of complete lineshape analy
Combined use of complete lineshape analysis of 1D spectra subjected to reference deconvolution and linear prediction, 2D-EXSY spectra and a double fitting method for the study of chemical exchange. Application to an eight-site exchange system
✍ Pavletta S. Denkova; Valentin S. Dimitrov 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 151 KB 👁 2 views

Obtaining unknown NMR parameters from experimental spectra of exchanging systems is, from a mathematical point of view, associated with the solution of an inverse problem. Inverse problems are usually solved by iterative procedures and calculations may not always converge and the solutions are rarel

Asymmetric Hetero Diels-Alder Reaction o
Asymmetric Hetero Diels-Alder Reaction of N-Benzylimines Derived from R-Glyceraldehyde: A New Approach to Homochiral Piperidine Building Blocks and its Application to the Synthesis of (2R)-4-Oxopipecolic Acid
✍ Ramón Badorrey; Carlos Cativiela; María D Díaz-de-Villegas; José A Gálvez 📂 Article 📅 1997 🏛 Elsevier Science 🌐 French ⚖ 610 KB

TheN-Benzylirninederivedfrom2,3-di-O-benzyl-D-glyceraidehyde reactswithDanishefsky's diene to afford the correspondinghetero Diels-Alder adductwith a high diaatereoaelectivity. This compoundcanbe.transformed to enantiomerically pure(2R)40xopipecolicacid 01997 EIsevierScienceLtd. The piperidine ring