Accelerating the GC/MS Workflow for Non-Target Analysis

GC/MS is the go-to tool for the routine analysis of volatile and semi-volatile compounds. Important applications include the analysis of VOC’s in water and the analysis of Extractables and Leachables (E&L) in medical and consumer products for both Target and non-Target compounds (also called Tentatively Identified Compounds (TICs)). These applications bring significant challenges in improving both the analysis throughput and the confidence of the analysis of both Targets and TICs. TIC analysis has traditionally relied on library search alone and can require tedious and time-consuming review by the analyst, slowing the workflow and piling up the backlog of samples. To accelerate this workflow, we have implemented an integrated set of software tools that address key bottlenecks: -Rapid and confident TIC confirmation and annotation -Visualization of Target, TIC, IStd, and Surrogates -LIMS integration using Python scripting -Vendor independence allowing one software platform to be used with any GC/MS Faster and more confident TIC confirmation is accomplished by combining numerous identification metrics including forward and reverse library search, retention index (RI) matching, and accurate mass formula confirmation. The combined metrics allow ranking possible matches with significantly greater accuracy and disregarding low probability matches using a simple color-coded system to accelerate review. In addition, a “pick list” of user annotations provides consistency in reports. TICs, Standards, and Targets are uniquely color coded to allow the analysist to easily differentiate and focus on the TICs and ignore the Targets and Standards. Integration with LIMS and other databases is simplified by allowing flexible Python Scripting to provide the results easily consumed by the LIMS. In this presentation, we present an overview of the accelerated workflow through a case study of a large analytical services lab which specializes in the measurement of VOCs in water.