Data Analysis and Information Management

The actual currency that is used to make decisions in drug discovery is information. Thus, LC-MS approaches have developed a unique partnership with informationintensive tools responsible for sample tracking, method development, data interpretation, and data storage. 

Traditional, and perhaps, manual approaches for method development would be too time-consuming to perform within a drug discovery environment. As a result, automated method development routines, such as the procedure to generate optimized SRM tables for PK screening, are an essential requirement for drug discovery support [60], 

Real-time and data-dependent software [61] has also become an essential component of qualitative analysis applications such as metabolite identification [62] and quantitative analysis such as PK screening [63], Specialized software packages are able to perform tasks such as molecular weight confirmation, metabolite identification, peak integration, and calibration regression. 

Since large quantities of data are generated quickly, data must be efficiently interpreted and reported in a facile manner that will support rapid decisions [64], Data is formatted, reformatted, sorted, and filtered with a laboratory information management system (LIMS) or a process that involves the assembly and export of a text-based file (i.e., Microsoft Excel). The database is queried to provide the exact data that is needed for a specific report format. 

Finally, software tools that can secure electronic records and enable safe storage of data have received considerable attention [65], These technologies allow for more streamlined approaches (i.e., electronic notebooks, paperless laboratories) and provide for the legal defensibility of patents and NCEs. 

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