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VirMolAnalyte V2.0 User Guide

VirMolAnalyte screening interface

NMR-guided molecular analysis for natural products

Desktop documentation for 13C/DEPT preprocessing, natural product database screening, random masking AAS fragment attribution, and optional AI-assisted interpretation.

Start with the quick guide Browse modules

13C / DEPT Peak picking and merged carbon-type tables

CSS / AAS / FPS / FPAACS Ranked natural product candidate screening

Masking AAS Carbon attribution, fragment extraction, and fusion

AI Assistant Offline diagnosis plus optional cloud LLM writing support

Open this guide from the application

In VirMolAnalyte V2.0, use Help -> Documentation to open the user manual in your browser.

Quick Start

Three paths from raw data or peak lists to Top hits.

Read more

Install

Requirements, dependencies, and first launch.

Install

AI Assistant

Guided workflow, preflight checks, offline tools, and optional LLM interpretation.

Open module

Molecular Analysis

NMR input, peak detection, database search, results table.

Open module

Fragment Analysis

Masking AAS, positive fragments, fusion, spectrum maps.

Open module

Dynamic Web Tool

Browser-based database search and masking attribution.

Open web module

All modules

Overview of all five tabs and recommended order.

Module index

Five GUI Tabs

Module Description
AI Assistant Guided workflow, preflight diagnosis, offline tools, optional LLM interpretation
Molecular Analysis Spectral preprocessing + database screening + hit table
Fragment Analysis Monte Carlo masking, fragment extraction, fusion
Database Management Build custom .npz libraries from SMILES
Other Tool SMILES structure drawing and HD export

Each module page follows the same layout: Overview -> Interface Layout -> Workflow -> FAQ -> Relation to Other Modules.

License and Team

VirMolAnalyte V2.0 is developed by the Kunming Institute of Botany, Chinese Academy of Sciences and released under the MIT License.

Output Folder

The application writes automatically to GUI_result_files/ next to the application executable:

  • NMR-1D.csv - experimental peak list
  • Result.csv - screening Top-N
  • ai_log.jsonl - AI request log, when using the AI Assistant