Accurate Identification of Small Chemical Compounds’ Structure, Using Fragmented Ions

A novel method that enables to accurately determine the chemical structure of a wide variety of small compounds.

A novel method that enables to accurate determines the chemical structure of a wide variety of small compounds.

Abstract

Accurate chemical compound identification is of high importance for multiple purposes and industries including for drug testing and discovery, and food contamination detection. However, chemical compound analysis using existing methods, including Mass spectrometry (MS) and ion mobility spectrometry (IMS), still poses some obstacles, due to difficulties such as molecule cleavage site prediction, and low tested material quantities, resulting in a huge number of potential structures and hence molecule candidates. The novel algorithm-based method can allow for accurate chemical compound identification.
The present method combines MS/IMS and a set of algorithms. It matches the results of the MS/IMS to a standard chemical library, for better compound identification. It consists of several methods that share common data structures and data processing techniques, based on data set formation and comparison. The methods do not depend on any compound class-specific characteristics or structural features, therefore enabling to determine any class of small compounds. A specific algorithm uses additional methods to identify compounds that are not present “as is” in the database, by assessing their spectral similarity.

Applications

  • Environmental or forensic analysis
  • Pharmaceutical analysis
  • Drug development and drug screening

Advantages

  • High sensitivity and reliable structure identification
  • High throughput based on commonly used methods (MS/IMS)
  • Enables to identify of compounds with an unknown reference structure

Website

https://groups.oist.jp/tdic/technology0120