Automatic interpretation of infrared spectra

被引：0

作者：

Affolter, C ^{[1
]}

Baumann, K ^{[1
]}

Clerc, JT ^{[1
]}

Schriber, H ^{[1
]}

Pretsch, E ^{[1
]}

机构：

[1] ETH ZURICH, DEPT ORGAN CHEM, CH-8092 ZURICH, SWITZERLAND

来源：

MIKROCHIMICA ACTA | 1997年

关键词：

spectra prediction; database; computer-aided interpretation;

D O I：

暂无

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

Normal frequency ranges tabulated for large fragments of organic molecules have been tested against IR spectra collected in a spectroscopic database. The results show that the correlation tables cannot be reliably used for automatic spectra interpretation. On the other hand, vibrational spectra of an organic compound can be predicted on the basis of a spectroscopic database by making a structure similarity search.

引用

页码：143 / 147

页数：5

共 14 条

[1] PREDICTION OF INFRARED-SPECTRA FROM CHEMICAL STRUCTURES OF ORGANIC-COMPOUNDS USING NEURAL NETWORKS
AFFOLTER, C
CLERC, JT
[J]. CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 1993, 21 (2-3) : 151 - 157
[2] STRUCTURE GENERATION BY REDUCTION - A NEW STRATEGY FOR COMPUTER-ASSISTED STRUCTURE ELUCIDATION
CHRISTIE, BD
MUNK, ME
[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1988, 28 (02): : 87 - 93
[3] VERSATILE TOPOLOGICAL-STRUCTURE DESCRIPTOR FOR QUANTITATIVE STRUCTURE PROPERTY STUDIES
CLERC, JT
TERKOVICS, AL
[J]. ANALYTICA CHIMICA ACTA, 1990, 235 (01) : 93 - 102
[4] Colthup N.B., 1990, INTRO IR RAMAN SPECT
[5] GLOOR A, 1994, SPECTOOL HYPERMEDIA
[6] Gray N. A. B., 1986, COMPUTER ASSISTED ST
[7] HERGES R, UNPUB ANAL CHIM ACTA
[8] A STRUCTURE GENERATOR FOR MOLECULAR GRAPHICS
KERBER, A
LAUE, R
MOSER, D
[J]. ANALYTICA CHIMICA ACTA, 1990, 235 (01) : 221 - 228
[9] Lin-Vien D., 1991, The Handbook of Infrared and Raman Characteristic Frequencies of Organic Molecules
[10] ABINITIO PREDICTION OF VIBRATIONAL-SPECTRA - A DATABASE APPROACH
PULAY, P
FOGARASI, G
ZHOU, XF
TAYLOR, PW
[J]. VIBRATIONAL SPECTROSCOPY, 1990, 1 (02) : 159 - 165

← 1 2 →