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About
SnaPeaks

Development Background

Overcome the lack of data on mass spectrometry for natural products

MS/MS Spectral Database of Natural Products

  • Technology Status
    • The database of natural products has already been built and contains about 300,000 natural product information, but it only has information on the molecular structure and origin of natural products.
    • There is very little MS/MS mass spectrometry data for natural products.
    • There are very few data on the physical properties and physiological activity of natural products.
  • Current Issues
    • Analyzing the unknown extracts of a natural substances through a mass spectrometer is limited due to lack of MS/MS spectral library.
    • It is difficult to analyze physical properties and physiological activity without knowing what the active ingredients of potent natural products are.
    • After all, there are many difficulties in commercializing active components by extracting natural products.
  • Development Goals
    • Get tandem mass spectrometry (MS/MS) data for natural products.
    • Identify the active components from the database that contains the tandem mass spectrometry (MS/MS) library.

Product Overview

Product Name :
SnaPeaks

Detailed Product Features

User's Data
  • Raw data from instruments
  • Centroid data
  • Fragment ion list
Universal
Interface
  • Converting data formats
Search / Analysis /
Prediction System
  • MS isotope pattern recognition
  • Fragment ion pattern recognition
  • Integrated search datebase
  • Fragment ion database obtained in the experiment
  • Indexer
Generate
Data and Info
  • Identification of matching compounds
  • Physicochemical properties
  • Physiological activities available

Product Applications

Identify the active components of natural products

Product Features

Experience search system and MS/MS libraries based on high-end mass spectrometer

  • Secondary metabolite fragment ion DB

  • Development of MS/MS search algorithm and commercialization

Technology to analyze the components of natural extracts

  • Standard samples were measured with a high resolution mass spectrometer.
  • Includes MS/MS spectra in the library obtained at various energy levels.
  • Verified through the chemical structures and AI algorithms.

Library and database to identify the components

  • Built and expanded MS/MS spectral libraries based on Electrospray Ionization (ESI) for natural products.
  • Explored the vast MS/MS spectrum obtained from three different instruments.
  • Supports Supports various file formats of user measurement data for convenience.

Improved UI & UX

  • Built and expanded MS/MS spectral libraries based on Electrospray Ionization (ESI) for natural products.
  • Explored the vast MS/MS spectrum obtained from three different instruments.
  • Supports Supports various file formats of user measurement data for convenience.

Product Specification

More extensive data and better search performance

Number of natural compounds 2,600+ ea
Number of fragment ion 70,000+ ea
Applicable MS equipment More than 6 equipments
Number of energy referenced for pattern recognition 3 ea
Speed of search engine 17,000 spectra/sec
Performance of search engine* 97%
Instrument Type TripleTOF / Q-TOF / Orbitrap
Ionization method ElectroSpray Ionization (ESI)
Fragmentation Method Collision Induced Dissociation (CID)
Higher Energy Collisional Dissociation (HCD)
Adduct Ion [M+H]+ / [M+Na]+

* The above specifications are the third year goal of project funded by the Ministry of Commerce, Industry and Energy.
Currently in the third year.

* Performance evaluation on search engine is based on MassBank method.
Accuracy = (True positive + True negative) / (True positive + True negative + False positive + False negative)
It is considered positive that the target compound is within the top 10 of the matching compounds.