Automatic data import utility places Thar Chromatogram Browser data files into a ChromManager database, attaches chromatographic parameters, and rates method applicability to the structure
Advanced Chemistry Development (ACD/Labs), and Thar Technologies announce an integration between Thar's SuperChrom software and ACD's ChromManager that, the companies say, will provide efficient chiral application screening and databasing to the drug discovery laboratory.
Todd Palcic, vice president of Thar Instruments, states: "SFC users all over the world want easy-to-use software with analysis capabilities equal to high-end HPLC software.
"I'm confident that we now have a solution for them".
Thar's SuperChrom chromatography data system (CDS) is a software package that controls, automates, and monitors Thar's supercritical fluid chromatography (SFC) systems.
It also manages and analyses data from the chromatographic process.
SuperChrom provides facilities for rapid method selection with powerful screening capabilities, brings to the SFC bench chemist new open access capabilities, and allows easy scale-up from analytical to prep by providing the same interface for both.
Most recently, Thar upgraded SuperChrom to enable fast chromatogram analysis with automated reporting and an easy to use chromatogram browser.
ChromManager is software for chromatogram processing and databasing, providing a logical interface between chemical structure and data.
New method development is facilitated by convenient storage and retrieval of chromatographic methods that are searchable by chemical structures, fragments, or structural similarity, as well as by chromatographic method parameters or experimental results.
This allows chromatographers to take full advantage of previous experience within the organisation, and quickly find the most relevant information for their work.
Through this collaboration, ACD/Labs's proprietary ChemBasic programming language and Thar's standard export utilities were used to develop an automatic data import utility which places Thar Chromatogram Browser (C-Browse) data files into a ChromManager database, attaches the appropriate chromatographic parameters to each new record, and rates the applicability of the method to the structure based on the selectivity exhibited in the chromatogram.
Automated file import ensures that no information gets lost, and lessens the burden of keeping the database up to date.
During the automatic file import, an algorithm was used to evaluate each chromatogram and add a selectivity rating to each database file.
This provided a simple mechanism for rejecting methods that show no selectivity prior to performing structure similarity or other searches, while at the same time including the unsuccessful screens in the database to eliminate the risk of redundant work in the lifetime of the compound.
Michael McBrien, chromatography product manager at ACD/Labs, adds, "I'm very pleased with the work that we've done here.
"This enables the connection of chromatographic instruments directly to knowledge base software, replacing routine human effort with good software/systems design."
