Computer-aided interpretation of mass spectra. 20. Molecular structure comparison program for the identification of maximal common substructures

1977 ◽  
Vol 99 (23) ◽  
pp. 7668-7671 ◽  
Author(s):  
Michael M. Cone ◽  
Rengachari Venkataraghavan ◽  
Fred W. McLafferty
Keyword(s):  
Molecular Structure ◽  
Mass Spectra ◽  
Structure Comparison ◽  
Computer Aided

Computer-Aided Construction of Coal Molecular Structure Using Construction Knowledge and Partial Structure Evaluation

1997 ◽  
Vol 11 (5) ◽  
pp. 937-944 ◽  
Author(s):  
Takenao Ohkawa ◽  
Takashi Sasai ◽  
Norihisa Komoda ◽  
Satoru Murata ◽  
Masakatsu Nomura
Keyword(s):  
Molecular Structure ◽  
Partial Structure ◽  
Computer Aided ◽  
Construction Knowledge ◽  
Structure Evaluation

Molecular structure, Vibrational assignment, HOMO-LUMO and Mulliken analysis of 2-[4-amino-2-(4-methylphenylamino) thiazol-5-oyl]benzothiazole(AMPATOB)

2016 ◽  
Vol 2 (1) ◽  
pp. 38
Author(s):  
Dr A Yardily
Keyword(s):  
Molecular Structure ◽  
Mass Spectra ◽  
Density Functional ◽  
Dft Method ◽  
Dihedral Angles ◽  
Atomic Charges ◽  
Vibrational Assignment ◽  
Functional Theory ◽  
Wave Numbers ◽  
Homo Lumo

The compound 2-[4-amino-2-(4-methylphenylamino) thiazol-5-oyl]benzothiazole (AMPATOB) was prepared from 1-(4-methylphenyl)-3-(N-nitroamidino)thiourea and 2-(2-bromoacetyl)benzothiazole in the presence of triethylamine and characterised  by FTIR, NMR and mass spectra. The geometry of the molecule was investigated and optimized with the help of B3LYP/ 6-31G density functional theory (DFT) method using Gaussian 09 software package.The calculated geometries such as bond lengths, bond angles, dihedral angles, atomic charges, harmonic vibrational wave numbers and intensities of vibrational bonds of the titled compound were investigated. The experimental 1H NMR and IR spectrum was compared with theoretical value. The molecule consists of three ring systems, all are lying in one plane.

scholarly journals Searching molecular structure databases with tandem mass spectra using CSI:FingerID

2015 ◽  
Vol 112 (41) ◽  
pp. 12580-12585 ◽  
Author(s):  
Kai Dührkop ◽  
Huibin Shen ◽  
Marvin Meusel ◽  
Juho Rousu ◽  
Sebastian Böcker
Keyword(s):  
Molecular Structure ◽  
Mass Spectra ◽  
Metabolite Identification ◽  
Tandem Ms ◽  
Unknown Compound ◽  
Tandem Mass Spectra ◽  
Structure Database ◽  
Fragmentation Spectrum ◽  
Structure Databases ◽  
Fragmentation Tree

Metabolites provide a direct functional signature of cellular state. Untargeted metabolomics experiments usually rely on tandem MS to identify the thousands of compounds in a biological sample. Today, the vast majority of metabolites remain unknown. We present a method for searching molecular structure databases using tandem MS data of small molecules. Our method computes a fragmentation tree that best explains the fragmentation spectrum of an unknown molecule. We use the fragmentation tree to predict the molecular structure fingerprint of the unknown compound using machine learning. This fingerprint is then used to search a molecular structure database such as PubChem. Our method is shown to improve on the competing methods for computational metabolite identification by a considerable margin.

The role of pattern recognition in the computer-aided classification of mass spectra

1979 ◽  
Vol 112 (4) ◽  
pp. 407-416 ◽  
Author(s):  
William S. Meisel ◽  
Matt Jolley ◽  
Stephen R. Heller ◽  
George W.A. Milne
Keyword(s):  
Pattern Recognition ◽  
Mass Spectra ◽  
Computer Aided
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