System integrates mass spectrometry software intelligence into the drug metabolite study process to generate knowledge and accelerate metabolism and impurity studies
Advanced Chemistry Development introduces a logical and integrated management system, collectively known as Metabolims, that integrates its 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.
MS Manager, one module in ACD/Labs's 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.
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 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.
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 MS Manager is the structurally-enabled 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.
