Automatic Interpretation of MS Data in Target Compound Analysis: Using Evaluation Methods To Compare Data Against Acceptance Criteria

摘要

Contemporary mass spectrometry generates useful data faster than we can process it and interpret it. Informatics solutions are needed that can automate data processing and interpretation for small molecule target compound analysis. Data processing is a bottleneck, particularly when multi-residue LC/MS/MS methods are used in food safety analysis. We propose the use of Evaluation Methods and Decision Reports to enable increased automation of data processing. Conventional processing methods show the results but do not show what is meaningful about the results. We believe the meaning of data can be evaluated automatically by comparison against predetermined acceptance criteria.