NP Analyst

NP Analyst integrates biological screening data with untargeted mass spectrometry data at library scale to predict compound bioactivity profiles and support natural product discovery.

Key Features:

• Versatile Data Compatibility: Accepts bioassay data of almost any type and untargeted mass spectrometry data in mzML format from major instrument manufacturers.
• Integration with MZmine 2 and GNPS: Supports processed mass spectrometry outputs from MZmine 2 and GNPS for downstream analysis.
• Compound Activity Mapping (CAM): Implements CAM to predict compound bioactivity profiles directly from primary screening results of extract libraries.
• Library-scale Analysis: Integrates biological screening and metabolomics data across extract libraries for library-scale compound–activity mapping.
• Support for Low-resolution Antimicrobial Assays: Leverages low-resolution antimicrobial bioassay data sets to detect bioactivity signals correlated with MS features.
• Dereplication Support: Aids identification and elimination of known or redundant compounds by correlating activity profiles with mass spectrometry features.

Scientific Applications:

• Dereplication of Known Compounds: Links bioactivity profiles to mass spectrometry features to identify and remove redundant or known compounds within libraries.
• Discovery of Novel Bioactive Natural Products: Predicts candidate novel natural products by combining primary screening results with untargeted mass spectrometry, including low-resolution antimicrobial assays.

Methodology:

NP Analyst employs Compound Activity Mapping (CAM) by analyzing primary screening results from extract libraries together with untargeted mass spectrometry data (mzML and processed MZmine 2/GNPS outputs) to predict compound bioactivity profiles.