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SpecInfo is a spectroscopic archive and interpretation system for 13C-, 1H-, hetero-NMR, and infrared spectra along with structural formulae. With a powerful relational database management system, it offers fast and effective search facilities and comprehensive tools for the interpretation of spectra. Going beyond the identification of known substances contained within the database, SpecInfo is a most efficient tool for elucidating the structure of unknown substances. This can be achieved both by using the highly-developed NMR prediction facilities and also in a more automated way by using a structure generator, which assembles all possible isomers for a given molecular formula and performs an automatic ranking of the candidate structures.
The database
SpecInfo offers one database for all relevant spectroscopic techniques. Additional databases for user data storage can easily be added and used in combination with the Chemical Concepts' database. A wealth of additional information, such as details of sample preparation, spectroscopic parameters and experimental measurement conditions can be stored in each data set. This data can later be retrieved easily, and in addition it serves - as soon as it is stored - to improve the quality of structure elucidation, i.e. spectrum prediction, tools. Since SpecInfo supports data exchange formats of most spectrometer manufacturers, data can be easily imported directly from the spectrometers, including an efficient import in batch mode. All spectra (including 1H-NMR full spectra) can be stored at the original experimental resolution without data reduction or reaching the storage limit of SpecInfo. An incorporated commercial Relational Database Management System ensures high levels of data security and integrity for multi-user applications as well as fast and reliable data import and database updates.
The spectra
This demo version of SpecInfo 3.1.6 offers the same functionality as the full version, but operates with a basic set of 9.000 C- and hetero-NMR and 1.000 IR spectra. Though this amount of spectra is enough for starting to work with SpecInfo, you should always keep in mind that the NMR prediction results will be immediately improved by adding either your own or additional spectra from Chemical Concepts. You can select additional spectra collections from Chemical Concepts out of a pool consisting of more than 105,000 NMR, 20,000 IR and 320,000 mass spectra (the latter will be available in spring '98).
Software architecture
The client-server architecture of SpecInfo
offers a high degree of installation flexibility, hence existing hardware
configurations can be taken into account. Possible scenarios range from
a single user installation in a spectroscopic laboratory up to a large
company-wide deployment where SpecInfo as
central data server provides important information for all scientists.
While the SpecInfo server is running on UNIX
workstations taking full advantage of powerful server machines, users can
access SpecInfo 3 with their PCs by using X Window emulation software.
Additional PC clients, like ISIS/Base from MDL, are also available for
those who are familiar with this software. Deploying separate clients at
remote sites enables access by additional users all over the world, even
if the network connection to the server location is slow.
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This guide is intended to be used as an introductory tutorial for your first steps with SpecInfo. It is assumed that SpecInfo is already installed and that you are ready to start. For a more detailed description of the SpecInfo program system written for the SpecInfo system administrator or the interested SpecInfo user refer to the Appendix .
The SpecInfo program suite consists of six modules of similar design and operating principles. Each module is devoted to - and thus optimized for - a certain task, but the modules do communicate closely.
The different modules can be activated by clicking onto the "Global Icons" which are located just below the menu bar. The term "Global Icons" stems from the idea that these buttons can be found in the same order and at the same positions within every module, which makes switching between different parts of the program suite very comfortable. Additionally, - and what we think is really an excellent idea - you are able to drag&drop structures, spectra or text information from one module to another by simply moving it to the corresponding "Global Icon".
The "Global Icons" - The Modules
(You could click onto the Global Icons in the table below to see the window screens of the different modules. Use the "BACK" function of your browser to get back from where you started.)
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There are a few more features common to the SpecInfo modules:
Although we think SpecInfo is a rather intuitive program we would like to give you some hints on how to navigate efficiently through SpecInfo.
By using the middle mouse button of your mouse the Drag&Drop
functionality can be invoked to:
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Hitlists, structures, chemical shift lists and other information can be send to a Postscript printer from within the Hitlist Manager, HitlistViewer and AssigmentEditor.
A Print dialogue box controls print settings such as font family, font size, page numbers to print, number of copies and print filename. The dialog box can be opened by choosing Print from the File menu.
To initiate the print process, enter the same command as you would do in your local UNIX environment in the command box (in the figure this is the box which says "lp -d your printer").
Clicking on the 
button starts the printing process.
The print job can also be written to a file by clicking
on the "Print to file" button and entering a filename.
Note: The options for font slant, paper size and orientation are not yet implemented.
Click here for some Trouble-Shooting hints if printing doesn't work.
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