CHED - Chemical databases monitoring system
CheD (ChemicalData) is designed to create and monitor databases. It is very convenient to store variety of chemical information. The basic field of CheD is a Structure, other fields are selected by user. The variety of datafields - is a main power of CheD. It is the best selection to organize the laboratory chemical notebook.
The numerical datafields may be of array type, which makes CheD to be useful to create and monitor spectral databases. Any spectral database (NMR, IR, MASS etc.) can be created and explored. Availale interfacing and Import/Export in JCAMP format allows to load spectrum directly from spectrometer. Many spectral routines are available to operate with spectra. On the base of CheD HNMR expert and database - PROTO(n)S(pectra) is proposed.
CheD can operate as on local PC, as with written WWW server and some SQL servers - Oracle, Interbase, MS SQL. CheD databases are accessible from remote computer via Internet using local CheD program or common browsers.
The majority of datafields are searchable. Exact, fragment or similar structure can be found. Full spectrum or its fragment searches are available.
The included functions of CheD allows to find, select, sort, compare records and manipulate with the whole databases. The diversity analysis available helps to predict active structure, append database by the most diverse compound.
The data can be assigned to the atom(s) in structure. Statistical algorithm used allows to predict such properties for unknown molecules.
CheD generates the InChI and InChI key for a sole structure and a whole database. Backwards, it restores the structure from a single InChI and also the database from a file with InChI strings. It execute exact structure search using InChI key as well a search for specific component in salts and mixtures. IUPAC entered a CheD for the list of official software products that support the INCHI format https://iupac.org/who-we-are/divisions/division-details/inchi/inchi-software-developers-database-providers-and-journal-publishers/
CheD is capable to operate with large databases - up to 10,000 000 records.
CheD is communicable with other applications, such as ChemBase, ChemOffice, ISIS etc., due to export/import operations in standard chemical and spectroscopical formats SDF and JCAMP.
CheD is fully standard 32 bit Windows application. It can be run on any machine under Windows-32.
The 64bit version is developed, which is capable to proceed very large database. It is tested on 41,000,000 record size database.
CheD's database exposure program (read only version) is distributed free of charge and can be downloaded.