ACD/Labs Accelerates Drug Metabolite Studies with the Introduction of MetaboLIMS™
Advanced Chemistry Development, Inc., (ACD/Labs) introduces a logical and integrated management system, collectively known as MetaboLIMS™, that integrates ACD/Labs’ mass spectrometry software intelligence into the drug metabolite study process to efficiently generate knowledge, share information, and accelerate metabolism and impurity studies.
Because metabolite investigations impact both the discovery and development timelines of drug research, analytical groups are faced with increasing pressure to speed up the transformation of raw data into final reports. ACD/MS Manager, one module in ACD/Labs’ analytical data management system, helps to accelerate this process by handling data from multiple instrumentation sources; extracting metabolite samples; assigning and elucidating metabolites using tandem mass spectra; storing and retrieving metabolite structures and analytical data; and reporting findings.
ACD/Labs is the industry leader for supporting data formats from a wide variety of techniques and instrument vendors, and ACD/MS Manager makes it possible to import mass spectrometry data from a variety of sources into the same homogenous platform for analysis and management. Built into ACD/MS Manager is the COMPARELCMS algorithm, which, along with removing noise and eluent signals from LC/MS data sets, compares multiple LC/MS or GC/MS samples to find, in seconds, even the smallest differences that may be due to metabolites. ACD/MS Manager also features top fragment prediction algorithms to assist spectrometrists in judging between different metabolite structure possibilities.
Integrated with the advanced processing and analysis algorithms in ACD/MS Manager is the structurally-enabled ACD/SpecDB database, which is equipped with customizable data entry and viewing forms, as well as state-of-the-art structure searching and reporting tools, for convenient storage and retrieval of critical metabolite structures and data.
Mark Bayliss, Ph.D., Mass Spectrometry Product Manager at ACD/Labs, states, “The MetaboLIMS suite of capabilities are designed to provide real value in terms of time savings through assisted metabolite extraction, elucidation, databasing, and reporting.”
Also contributing to the MetaboLIMS™ system is ACD/ChemFolder, a comprehensive chemical database that can be used to visually link different metabolite structures according to observed biotransformation pathways, as well as access, review, and update notes and data on any particular metabolite structure in a pathway.
About Advanced Chemistry Development
Advanced Chemistry Development, Inc., (ACD/Labs) is a chemistry software company offering solutions that truly integrate chemical structures with analytical chemistry information to produce ChemAnalytics™. ACD/Labs creates innovative software packages that aid chemical research scientists worldwide with spectroscopic validation of structures, elucidation of unknown substances, chromatographic separation, medicinal chemistry, preformulation of novel drug agents, systematic nomenclature generation, and chemical patenting and publication. Combined, ACD/Labs’ solutions create an analytical informatics system that provides dramatic feed-forward effects on the chemical and pharmaceutical research process. Founded in 1993, and headquartered in Toronto, Canada, ACD/Labs employs a team of over 100 dedicated individuals whose continual efforts carry ACD/Labs’ innovative technologies into pharmaceutical, biotech, chemical, and materials companies throughout the world. Information about Advanced Chemistry Development and its products can be found at www.acdlabs.com .
