Select Systems
Specialist products for CombiChem, HTS and Lab-on-a-Chip applications
Technology Networks : Software

CHED - Software for manipulation of chemical databases
CHED is a 32-bit Windows program, used for manipulation of chemical databases.

Its main features include:

1.Fast and easy creation of databases with up to fifty fields. CHED is capable to operate with large databases - up to 10,000.000 records

2. Custom templates for printing

3. Search function is used to search databases by structure and any other field. One search can be performed on several databases simultaneously

4. Tools to arrange, sort, verify, compare, and merge databases. All search and comparisons processes are very fast with CHED

5. CHED supports SDF and JCAMP formats for Chemical and Spectral data exchange which make CHED compatible with other database programs. Due to standard Windows style it is easy to communicate with other applications

6. Original Structure Editor makes drawing of structures fast and easy

7. Prediction tools

Note : Price includes shipping

ThE CHED main program is required to work with other optional modules

See below for details.
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Price: $950.00 (Excluding: VAT)

CHED - Software for manipulation of chemical databases

Module for synthesis planning and processing of NMR, IR and MASS spectra
NMR spectra features:

1. Element properties - list of nuclei magnetic properties

2. Spectrum calculation - predict NMR peak table spectrum using learning database

3. Check DB content - compare database spectra with predicted ones

4. Standard recalculation - recalculate spectrum to another standard

5. HNMR processing and assignment - loads instrumental FID, processes FT, Phase correction, Integral calculation

6. Prediction 1H, 13C and 31P chemical shift

7. Databases of 4,000 13C and 4,000 31P assigned spectra

IR spectra Features:

1. Spectrum processing- loads instrumental spectrum, performs base line correction, spectrum normalization, spectra subtraction

2. Peak table generation - calculates peak table from spectral curve

3. Spectrum edit - edits spectrum by points

Mass spectra features:

1. JCAMP(Wiley)->JCAMP-Link - execute files transformation

2. Import ../acatalog/Instrumental files __45.css; loads instrumental Finnegan *.pic and Vector *.txt files

3. Intensities correction - correct spectrum intensities using calibration table

4. Export in text exchange format - saves spectrum in simple text file

5. Peak's isotopic structure - calculates intensities of isotopic components of mass peak

6. Exact mass - calculate exact mass for given isotopic composition

7. Element properties - isotopes exact mass table

8. Composition of peak - proposes molecular formulas for given mass

9. Expert - analyses mass spectrum using possible fragmentation

10. Calculator - calculates in real time masses and isotopic distribution of selected fragment in structure. Saves assigned fragments in spectrum into learning database.

11. Look assignment database - browser of learning database

12. Spectrum analyzing - analyzes spectrum using learning database

Routines for synthesis planning

1. Material balance- calculates amount and volume of compounds, including compounds obtained in a synthesis. Yields and excess are taken into consideration.

2. Calculates molecular formula from element composition

Note: Price includes shipping. Also the CHED main program is required to operate.

Price: $550.00 (Excluding: VAT)

Diversity, chemical structures and combinatorial chemistry module for CHED
Module includes:

1. Diversity sorting - sort a data set by diversity with a very fast algorithm (full sorting of 200,000 compounds in 12 hours)

2. Compound Selection - selects compounds from external data maximized diversity

3. Similarity calculations - for each compound in an initial data set calculates similarities with a selected data set

4. SDF file error analyzing - checks for possible errors in SDF file

5. SDF file processing - edition and search in an SDF file without its conversion to database

6. SDF file creation - converts *.mol files from a selected directory to an SDF file

7. SDF file sorting - sort records in SDF file according to diversity

8. Virtual compound generation - create combinatorial data set by radical recombination

Note: Price includes shipping. Also, the CHED main program is required to operate.

Price: $3,000.00 (Excluding: VAT)

Technology Networks : Software

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