Virtual Chromatographic Modeling Software for Optimizing Separation of Isobaric Compounds

Chromatographic separation modeling tools are becoming increasingly popular for method set up and refinement in high-throughput laboratories looking to minimize instrument downtime. These tools traditionally offer column phase recommendations and customizable method conditions based on the separation of a list of analytes. When using gas chromatography – mass spectrometry (GC-MS), co-elutions may be resolved through ion-selective quantitation methods. Shortening method run times often comes at the cost of allowing more co-elutions that can successfully be resolved through ion-selective quantitation. However, some methods target separation of isobaric compounds, which cannot be adequately resolved by MS alone and would therefore need to be resolved through column phase chemistry. More user-intervention is required to balance phase selection and method parameters for GC-MS method development, delaying the optimization process. As GC-MS techniques continue to be adopted by laboratories, there is a need for more tools that consider mass spectra of analytes when optimizing separations. The virtual chromatographic modeling tool used in this study is fortified with mass spectrum data for compounds included in libraries. When operating in “MS mode”, the software identifies isobaric compounds and prioritizes their separation when recommending column phases and method conditions. The tool is easily toggled to “FID mode” for users interested in resolving all compounds, regardless of mass spectra, allowing for flexibility in instrumentation. Results help labs save time and resources in method development and refinement by considering the instrumentation involved in the model.