Chemical structure-based small molecule targeting
Apex software is designed to answer a simple question: Is my molecule in my sample? By comparing spectral features predicted from molecular structure with experimental MS and MS/MS data, Apex can quickly analyze entire datasets to determine which of a set of structures is present in the sample. Application areas include metabolite ID, combinatorial library deconvolution, confirmation of synthesis, target compound analysis, competitive drug binding assays, or any other structure confirmation application.
- Raw data import directly from vendor format files
- Structure import from MOL and SDF files with an arbitrary number of molecules
- Support for combined MS and MS/MS experiments, with or without chromatographic separation
- Simultaneous use of MS+ and MS- polarities
- Full support for high resolution and mass accuracy measurements
- Extensive parameterization to support multiple adducts, neutral losses, oligomers, multiple charge states
- Batch processing of sample lists
Publications featuring Apex
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