Verifying the integrity of compound libraries can result in an information bottleneck for Compound Management groups. ACD/Labs software solutions offer alternatives that can integrate with your existing compound management systems to automate the determination, storage and reporting of compound identity and purity in your libraries.
LC/MS, UV data, and other available analytical information in over 150 data file formats from most major vendors can be utilized to confirm compound presence in real time, and results are incorporated into the company's informatics infrastructure. This ensures that results from samples of questionable composition are separated from further discovery research, allowing conclusive decisions to be made more quickly.
Raw or processed analytical data from almost any instrument is collected in real time. The chemical structure associated with each sample is pulled from the organizations existing registry, or other corporate repository and attached to the analytical spectrum or chromatogram.
ACD/Labs advanced algorithms are used to carry out a series of processing tasks such as detecting peaks, extracting components and comparing and matching experimental spectra to reference materials.
The identity of each sample is confirmed based on an evaluation of the chemical structure against the experimental spectrum verifying whether the compound analyzed is in fact the compound expected.
Purity is evaluated in different ways by different organizations. A common method is to use experimental peak areas, which are calculated automatically by the software.
Structure confirmation and purity results are automatically summarized in a standard or customized report in several possible formats, including PDF, email sent to an existing LIMS, ELN, or file accessible via a web-based viewer. Positive results can be quickly reviewed while ambiguities or failures can be flagged for further study.
Not only are the final results of value to the organization but the analytical data should be retained for continuity and traceability. Automatically incorporate this information into an existing corporate repository, or into an analytical knowledgebase—fully searchable by a variety of structure, spectrum and text-based queries.
ACD/Labs Automated Compound Recognition software helps to reduce the bottleneck associated with the data handling, processing and reporting steps involved in high-throughput library screening.
Free up time and increase capacity with ACD/Labs software for Automated Compound Recognition and Identification.