Upstream Solutions

Our Software Tools to Generate Information from Chemical Data

Prediction of Spectra
Prediction of Lipophilicity
SpecTool
Assemble
Check of Consistency
Ranking
Prediction of Spectra [online demo]

Prediction of ¹H-NMR and ¹³C-NMR shift values based on additivity rules with outstanding quality
The ¹H-NMR model set currently contains 700 base values and about 2000 increments
The ¹³C-NMR model is based on 4000 parameters
Seamless integration in widespread molecule editors like CambridgeSoft's ChemDraw, MDL's ISIS™/Draw
Standalone version with UpSol JUME editor

Prediction of Lipophilicity

TLogP estimates logarithmic octanol/water partition coefficients (log Kow) of uncharged organic compounds
Comes as a standalone version with UpSol JUME editor
TLogP uses topological and substructure coding to describe molecules. Local and global models of log Kow have been built in a database of organic molecules.
Automatic model building based on any user data
Batch calculation using SD-Files

SpecTool

The well known, comprehensive knowledge base for structure elucidation and organic spectroscopy
Covers ¹H-NMR, ¹³C-NMR, MS, IR, and UV/VIS
Thousands of reference data, reference spectra, and literature references

Assemble

Sophisticated structure generator for high end structure elucidation
Generates all chemically meaningful structures from structural fragments and user defined exclusion rules
Developed with the Arizona State University
Standard version comes with UpSol JUME editor, input and selections of fragments and rules can be done manually
Professional version comes with an automatic constraint generator, able to derive rules and structural fragments from spectra automatically

Check of Consistency

Automatically answers the question whether a given structure and a spectrum are mutually consistent
May be integrated into instrument software and data processing tools
Increases significantly the performance of screening techniques
Covers ¹H-NMR, ¹³C-NMR, MS, and IR
Database Consistency Check: Quality control of large in-house spectroscopic databases to reliably detect erroneous records

Ranking

Automated assignment of measured spectra to the appropriate molecules
Spectra are ranked according to the quality of their match based on a user-defined list of allowed molecule structures
Very fast screening of analytical samples
Covers ¹H-NMR, ¹³C-NMR, MS, and IR

[News] [Sitemap] [Us] [Products]

	Our Software Tools to Generate Information from Chemical Data
Prediction of Spectra Prediction of Lipophilicity SpecTool Assemble Check of Consistency Ranking	Prediction of Spectra [online demo] Prediction of ¹H-NMR and ¹³C-NMR shift values based on additivity rules with outstanding quality The ¹H-NMR model set currently contains 700 base values and about 2000 increments The ¹³C-NMR model is based on 4000 parameters Seamless integration in widespread molecule editors like CambridgeSoft's ChemDraw, MDL's ISIS™/Draw Standalone version with UpSol JUME editor
	Prediction of Lipophilicity
	TLogP estimates logarithmic octanol/water partition coefficients (log Kow) of uncharged organic compounds Comes as a standalone version with UpSol JUME editor TLogP uses topological and substructure coding to describe molecules. Local and global models of log Kow have been built in a database of organic molecules. Automatic model building based on any user data Batch calculation using SD-Files
	SpecTool
	The well known, comprehensive knowledge base for structure elucidation and organic spectroscopy Covers ¹H-NMR, ¹³C-NMR, MS, IR, and UV/VIS Thousands of reference data, reference spectra, and literature references
	Assemble
	Sophisticated structure generator for high end structure elucidation Generates all chemically meaningful structures from structural fragments and user defined exclusion rules Developed with the Arizona State University Standard version comes with UpSol JUME editor, input and selections of fragments and rules can be done manually Professional version comes with an automatic constraint generator, able to derive rules and structural fragments from spectra automatically
	Check of Consistency
	Automatically answers the question whether a given structure and a spectrum are mutually consistent May be integrated into instrument software and data processing tools Increases significantly the performance of screening techniques Covers ¹H-NMR, ¹³C-NMR, MS, and IR Database Consistency Check: Quality control of large in-house spectroscopic databases to reliably detect erroneous records
	Ranking
	Automated assignment of measured spectra to the appropriate molecules Spectra are ranked according to the quality of their match based on a user-defined list of allowed molecule structures Very fast screening of analytical samples Covers ¹H-NMR, ¹³C-NMR, MS, and IR