NP3 MS Workflow

NP3 MS Workflow ranks bioactive natural products directly from complex mixtures by processing and analyzing LC-MS/MS untargeted metabolomic data.

Key Features:

• MS2 Spectra Computation: Improved computing of MS2 spectra in LC-MS/MS data sets.
• Ion Deconvolution: Automatic [M + H]+ ion deconvolution using fragmentation rules.
• Structural Annotation: Chemical structural annotation against MS2 databases.
• Relative Quantification: Relative quantification of precursor ions for bioactivity correlation scoring.
• Customization and Diagnostic Statistics: Customization of each step of LC-MS/MS data processing with diagnostic statistics for interpretation and optimization.

Scientific Applications:

• Bioactive Natural Product Ranking: Ranking bioactive natural products directly from complex mixtures of compounds such as bioactive biota samples.
• Natural Product-Based Drug Discovery: Integration into natural product-based drug-discovery pipelines to select bioactive natural products from complex mixtures.
• Chemistry-Biology Interface Research: Application to fields of research at the interface of chemistry and biology.

Methodology:

The workflow processes LC-MS/MS untargeted metabolomic data through ion deconvolution using fragmentation rules, chemical structural annotation against MS2 databases, and relative quantification of precursor ions for bioactivity correlation scoring.