A team of eighteen BP4NTA members, led by Gabby Black (USGS) and Charlie Lowe (USEPA), recently published a Trends article titled “Exploring chemical space in non-targeted analysis: a proposed ChemSpace tool”. This publication outlines a proposed tool that would utilize various chemometric models to define the chemical space coverage of a nontargeted analysis research project. While the tool itself is still under development, the authors outline the various aspects of sampling, sample processing, data acquisition, and data analysis that influence the types of compounds that are extractable, detectable, and identifiable based on NTA workflows. Furthermore, the authors encourage researchers to begin thinking of chemical space and utilize existing tools to help better understand NTA results. For example, is a compound not identified because it is not present in the sample, or is the extraction method or acquisition mode unable to identify it? The ChemSpaceTool strives to not only provide context for results, but also improve performance and decrease method development time. The article is available here!
Want to contribute to the ChemSpaceTool?
The first version of the ChemSpaceTool is being built, but we need you!
Are you working on models related to:
- Compound retainability on SPE cartridges
- Ionization prediction (ESI+, ESI-, APCI, EI, NCI)
- Chromatographic retention (LC, GC)
- Solvent partitioning models
- Multidimensional modeling of chemical descriptors
Do you have large datasets with experimental data on:
- SPE extractability
- Ionization efficiency
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