GRAPHICAL INTERACTIVE STRATEGY FOR THE ANALYSIS OF NMR-SPECTRA IN LIQUID-CRYSTALLINE PHASES

被引：40

作者：

CELEBRE, G ^{[1
]}

DELUCA, G ^{[1
]}

LONGERI, M ^{[1
]}

SICILIA, E ^{[1
]}

机构：

[1] UNIV CALABRIA,DIPARTIMENTO CHIM,I-87036 RENDE,ITALY

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1994年 / 34卷 / 03期

关键词：

D O I：

10.1021/ci00019a011

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Spectral analysis of H-1 NMR spectra of molecules dissolved in liquid crystalline phases to obtain spectral parameters (chemical shifts, J(ij) indirect and D(ij) direct couplings) is usually a difficult and time-consuming task due to the peculiar characteristic of this kind of spectra. A procedure that links together a simulation/iteration program with graphic routines has been developed to be run on a Vax cluster. The procedure has proved to be very useful for the analysis of spectra due to molecules containing up to 11 interacting nuclei, needing reasonably low CPU times for the simulation/iteration step and providing an interactive, friendly graphic environment for such tasks as spectrum display and line assignment, whose importance increases quickly with the number of interacting nuclei.

引用

页码：539 / 545

页数：7

共 15 条

[1] ANALYSIS OF NMR SPECTRA BY LEAST SQUARES [J].