IR Expert: A New Type of IR Spectroscopy Information System for Solving Spectrum-Structure Problems

被引：0
|
作者：
V. N. Piottukh-Peletskii
K. S. Chmutina
M. V. Korolevich
机构：
[1] Russian Academy of Sciences,N. N. Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch
[2] National Academy of Sciences,B. I. Stepanov Institute of Physics
来源：
Journal of Structural Chemistry | 2003年 / 44卷
关键词：
IR spectroscopy; structure elucidation; structure–property relationship; analysis of organic compounds; spectrum simulation;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
This paper discusses the possibilities which the new information system IR EXPERT offers to chemists and spectroscopists. Examples of spectrum-structure problems solved by using the system are discussed — namely, generation of structural hypotheses based on the IR spectrum of the compound, verification of these hypotheses, and construction of empirical models of IR spectra based on the structure of the compound.
引用
收藏
页码：763 / 770
页数：7
相关论文
共 50 条
  • [21] Trigonal Ir9Al28, a new structure type and approximant to decagonal quasicrystals
    Katrych, S.
    Gramlich, V.
    Steurer, W.
    [J]. Journal of Alloys and Compounds, 2006, 407 (1-2): : 132 - 140
  • [22] Trigonal Ir9Al28, a new structure type and approximant to decagonal quasicrystals
    Katrych, S
    Gramlich, V
    Steurer, W
    [J]. JOURNAL OF ALLOYS AND COMPOUNDS, 2006, 407 (1-2) : 132 - 140
  • [23] Ce2Ir5B2, a new structure type of ternary borides
    Salamakha, P
    Sologub, O
    Gonçalves, AP
    Almeida, M
    [J]. JOURNAL OF ALLOYS AND COMPOUNDS, 2003, 360 (1-2) : 131 - 136
  • [24] BOTULINUM NEUROTOXIN TYPE-A - STRUCTURE AND INTERACTION WITH THE MICELLAR CONCENTRATION OF SDS DETERMINED BY FT-IR SPECTROSCOPY
    SINGH, BR
    FULLER, MP
    DASGUPTA, BR
    [J]. JOURNAL OF PROTEIN CHEMISTRY, 1991, 10 (06): : 637 - 649
  • [25] Structure Elucidation Using Gas Chromatography-Infrared Spectroscopy/Mass Spectrometry Supported by Quantum Chemical IR Spectrum Simulations
    Nolvachai, Yada
    Salzmann, Susanne
    Zavahir, J. Shezmin
    Doetzer, Reinhard
    Steiner, Sandra
    Kulsing, Chadin
    Marriott, Philip J.
    [J]. ANALYTICAL CHEMISTRY, 2021, 93 (46) : 15508 - 15516
  • [26] STUDY OF THE GLASS STRUCTURE IN THE CAO-WO3-P2O5-SYSTEM BY IR SPECTROSCOPY
    MIROSHNICHENKO, OY
    MOMBELLI, VV
    [J]. UKRAINSKII KHIMICHESKII ZHURNAL, 1980, 46 (07): : 745 - 749
  • [27] Investigation of secondary structure elements by IR/UV double resonance spectroscopy:: Analysis of an isolated β-sheet model system
    Fricke, Holger
    Funk, Andreas
    Schrader, Thomas
    Gerhards, Markus
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2008, 130 (14) : 4692 - 4698
  • [28] Ca5Rh and Ca5Ir:: Isotypic compounds with a new structure type
    Pani, M.
    Palenzona, A.
    [J]. JOURNAL OF ALLOYS AND COMPOUNDS, 2007, 436 (1-2) : 91 - 94
  • [29] The secondary structure of type I collagen N-telopeptide as demonstrated by Fourier transform IR spectroscopy and molecular modeling
    Anne George
    James P Malone
    Arthur Veis
    [J]. Proceedings of the Indian Academy of Sciences - Chemical Sciences, 1999, 111 (1) : 121 - 131
  • [30] The secondary structure of type I collagen N-telopeptide as demonstrated by Fourier transform IR spectroscopy and molecular modeling
    George, A
    Malone, JP
    Veis, A
    [J]. PROCEEDINGS OF THE INDIAN ACADEMY OF SCIENCES-CHEMICAL SCIENCES, 1999, 111 (01): : 121 - 131
12345