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Multimethod spectral database and search system scannet
Journal of Molecular Structure, 294 (1993) 17-20 Elsevier Science Publishers B.V., Amsterdam
17
Multimethod spectral database and search system SCANNET B. Debska Department o+ Computer Chemistry, Technical University, 35-041 Rzeszdw, Poland SCANNET is a database system comprising o+ 13C-NMR, 'H-NMR, IRb MS, RA, and UV spectra and an integrated software for calculation of absorption bands parameters, spectral advanced interpretation, and structure determination. Customer's data may be used to complement the SWNNET database. 1. INTRODUCTION system Computer program SCANNET Cl-23 is the Multimethod Spectroscopic Database (MSD) system for six spectroscopic methods: wclyar maqnetic resonance ( C-, H-NMR) I infrared (IR), mass (MS), Raman (R/S)and ultraviolet(W). In addition to the essential data all SCANNET spectra and structures are stored *@tth use#ul associated data. C-NMR and MS spectra are stored as peak lists, while most of the 'H-NMR, IR, RQ, and UV spectra include the complete
discrete spectrum in addition to a peak list. For all spectral methods, the information about the conditions of a spectrum preparation is remembered separately. The other with each data associated spectrum depend on the spectroscopic method C23. In every case the instrument, sample purity, solvent(s) and temperature are included. Each spectrum is assigned to the InformaDatabase of General tion (DGI). The overall structure of the spectra and suplementary inqormation of the system are shown in the Fig.1.
INPUT DCSTCS __-.--__7._"-'.' _._._._,._.... ..__ T______-_-----___I-structure additional conditions bands formula -
I
-7
compound
of spectrum parameters
information
preparation
INPUT 1 or 1 SECSRCH
-1 -l. Report Figure 1. Blok diagram o+ the SCANNET system. 0022-2860/93/$06.00
0 1993 Elsevier Science Publishers B.V.
All rights reserved.
18
The Database o+ General Information includes information on structure, systematic chemical and trivial names, +ormula9 molecular weight, CA-Registry Number and selecparameted physico-chemical ters as: state of aggregation, density, reqractive index, dipole moment, dielectric constant, melting and boiling point, and solubility=
Figure
2. INPUT OF A STRUCTURE A SPECTRUM
The structural information form of is inputted in the truncated list of atoms and This form of list OC bonds. input is canonized to obtain the unique and unambiguous structural representation of An example a given molecule. o$ the graphical presentation o-f the molecular structure is shown in Figure 2.
2. Graphic form o+ the structure n-pentyl ketone).
The transfer of digitized spectra between dif+erent hardware platforms is still problematic in many cases. When the spectrum is in the discreet form it is necessary to perform its transformation using the numerical program SNH C31. The blok diagram of: the spectrum pre-processing is shown in the Fig.3. To use the program the discretization parameters should be in-
AND
of
3-octanone
(ethyl
The output +ile coneluded. the distains: data about cretization method, calculated parameters of the absorption bands9 and the spectrum registered in the form o-F coAll intensity values. ded spectra can be displayed in graphic and/or alphanumeric form. Figure 4 shows new grathe phical option - scrolling absorption bands parameters.
19
SPECTRUM
IN
THE
DISCRETE
FORM
--. .---_- _...I_
Program SNM: accumulates, smoothes, calculates the bands parameters, and displays the spectrum
1 Figure 3. The processing of a digitized spectrum.
CH3-CH,-C-CH,-CH,--_9--g-CH
Figure 4. Graphical presentation the IR spectrum.
20
3.
COMBINED INTERPRETATION THE SPECTRAL DATCIBCISE
OF
The characteristic and unique database structure of SCANNET g which associates each structure spectra with from several spectroscopic methods, is the key to make the best possible use of the available in#ormation. The structure determination o+ unknown molecules is #requently possible only with a combination of techniques, which separately contribute a particular o+ information type to the analysis. SCCINNET is unique in supporting the six most commonly uwd spqctrostopic methods: C-NMR s H-NMR I IR, MS, RA, and UVr which are universally recognized as a powerful combination in structural determination. This unique and distinctive feature is also used in the similar system SpecInfo C41. CI search of the database occurs after entering the analysed spectrum and describing the value of the coefficient of index. similarity Wter this a list of the compounds, which spectra are the same (similarity index = 11 or similar (similarity index < 1) is created and displayed. Choosing the name of- one compounds from user the list, can see9 on a joint the spectra o# the currently sound in
base. The examples chi ng results are in [l-23.
screen, compounds
the of
datasear-
presented
4.
THE SPECTRUM DATCIBASE
The SCANNET gives access to the small commercially available collection OC spectra and structures containing 2000 compounds. This library includes a representative section of organic chemistry: - hydrocarbons (32Y.1, - halogenated hydrocarbons (37y.1, - nitrogen compounds (IbY.), - oxygen compounds (15Y.l. The SCfiNNET database is still being updated, and the experts from Department of Computer Chemistry, Technical University, Rzeszdw are working on it.
5. -
SYSTEM REQUIREMENTS IBM XT, CIT, &T/386 computer or compatible, at least 640 KBytes of REIN, one diskette drive, 5 MBytes +ree space on hard disk, EGA, VGC4# Hercules or any compatible display card, PC-DOS or MS-DOS version 3.0 or higher.
REFERENCES 1. 2. 3. 4.
B. I&bska and Z.S. Hippe, J.tlol.Struct., 267 (1992) 261-268. B. mbska, &nal.Chim.Acta, 265 (19921, 201-209. Numerical ProB. Debska, cessing o+ Spectral Data, submitted for publication. SpecIn+o the expert’s sysPack, tem - Promotion FIZ Karlsruhe, 1991.
17
Multimethod spectral database and search system SCANNET B. Debska Department o+ Computer Chemistry, Technical University, 35-041 Rzeszdw, Poland SCANNET is a database system comprising o+ 13C-NMR, 'H-NMR, IRb MS, RA, and UV spectra and an integrated software for calculation of absorption bands parameters, spectral advanced interpretation, and structure determination. Customer's data may be used to complement the SWNNET database. 1. INTRODUCTION system Computer program SCANNET Cl-23 is the Multimethod Spectroscopic Database (MSD) system for six spectroscopic methods: wclyar maqnetic resonance ( C-, H-NMR) I infrared (IR), mass (MS), Raman (R/S)and ultraviolet(W). In addition to the essential data all SCANNET spectra and structures are stored *@tth use#ul associated data. C-NMR and MS spectra are stored as peak lists, while most of the 'H-NMR, IR, RQ, and UV spectra include the complete
discrete spectrum in addition to a peak list. For all spectral methods, the information about the conditions of a spectrum preparation is remembered separately. The other with each data associated spectrum depend on the spectroscopic method C23. In every case the instrument, sample purity, solvent(s) and temperature are included. Each spectrum is assigned to the InformaDatabase of General tion (DGI). The overall structure of the spectra and suplementary inqormation of the system are shown in the Fig.1.
INPUT DCSTCS __-.--__7._"-'.' _._._._,._.... ..__ T______-_-----___I-structure additional conditions bands formula -
I
-7
compound
of spectrum parameters
information
preparation
INPUT 1 or 1 SECSRCH
-1 -l. Report Figure 1. Blok diagram o+ the SCANNET system. 0022-2860/93/$06.00
0 1993 Elsevier Science Publishers B.V.
All rights reserved.
18
The Database o+ General Information includes information on structure, systematic chemical and trivial names, +ormula9 molecular weight, CA-Registry Number and selecparameted physico-chemical ters as: state of aggregation, density, reqractive index, dipole moment, dielectric constant, melting and boiling point, and solubility=
Figure
2. INPUT OF A STRUCTURE A SPECTRUM
The structural information form of is inputted in the truncated list of atoms and This form of list OC bonds. input is canonized to obtain the unique and unambiguous structural representation of An example a given molecule. o$ the graphical presentation o-f the molecular structure is shown in Figure 2.
2. Graphic form o+ the structure n-pentyl ketone).
The transfer of digitized spectra between dif+erent hardware platforms is still problematic in many cases. When the spectrum is in the discreet form it is necessary to perform its transformation using the numerical program SNH C31. The blok diagram of: the spectrum pre-processing is shown in the Fig.3. To use the program the discretization parameters should be in-
AND
of
3-octanone
(ethyl
The output +ile coneluded. the distains: data about cretization method, calculated parameters of the absorption bands9 and the spectrum registered in the form o-F coAll intensity values. ded spectra can be displayed in graphic and/or alphanumeric form. Figure 4 shows new grathe phical option - scrolling absorption bands parameters.
19
SPECTRUM
IN
THE
DISCRETE
FORM
--. .---_- _...I_
Program SNM: accumulates, smoothes, calculates the bands parameters, and displays the spectrum
1 Figure 3. The processing of a digitized spectrum.
CH3-CH,-C-CH,-CH,--_9--g-CH
Figure 4. Graphical presentation the IR spectrum.
20
3.
COMBINED INTERPRETATION THE SPECTRAL DATCIBCISE
OF
The characteristic and unique database structure of SCANNET g which associates each structure spectra with from several spectroscopic methods, is the key to make the best possible use of the available in#ormation. The structure determination o+ unknown molecules is #requently possible only with a combination of techniques, which separately contribute a particular o+ information type to the analysis. SCCINNET is unique in supporting the six most commonly uwd spqctrostopic methods: C-NMR s H-NMR I IR, MS, RA, and UVr which are universally recognized as a powerful combination in structural determination. This unique and distinctive feature is also used in the similar system SpecInfo C41. CI search of the database occurs after entering the analysed spectrum and describing the value of the coefficient of index. similarity Wter this a list of the compounds, which spectra are the same (similarity index = 11 or similar (similarity index < 1) is created and displayed. Choosing the name of- one compounds from user the list, can see9 on a joint the spectra o# the currently sound in
base. The examples chi ng results are in [l-23.
screen, compounds
the of
datasear-
presented
4.
THE SPECTRUM DATCIBASE
The SCANNET gives access to the small commercially available collection OC spectra and structures containing 2000 compounds. This library includes a representative section of organic chemistry: - hydrocarbons (32Y.1, - halogenated hydrocarbons (37y.1, - nitrogen compounds (IbY.), - oxygen compounds (15Y.l. The SCfiNNET database is still being updated, and the experts from Department of Computer Chemistry, Technical University, Rzeszdw are working on it.
5. -
SYSTEM REQUIREMENTS IBM XT, CIT, &T/386 computer or compatible, at least 640 KBytes of REIN, one diskette drive, 5 MBytes +ree space on hard disk, EGA, VGC4# Hercules or any compatible display card, PC-DOS or MS-DOS version 3.0 or higher.
REFERENCES 1. 2. 3. 4.
B. I&bska and Z.S. Hippe, J.tlol.Struct., 267 (1992) 261-268. B. mbska, &nal.Chim.Acta, 265 (19921, 201-209. Numerical ProB. Debska, cessing o+ Spectral Data, submitted for publication. SpecIn+o the expert’s sysPack, tem - Promotion FIZ Karlsruhe, 1991.