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Formularity: Software for Automated Formula Assignment of Natural and Other Organic Matter from Ultrahigh-Resolution

Nikola Tolić1, Yina Liu1, Andrey Liyu1

  • 1Earth & Biological Sciences Division, Pacific Northwest National Laboratory (PNNL) , Richland, Washington 99354, United States.

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Summary

Formularity software enhances compound identification in complex samples using elemental formula assignment. It expands capabilities beyond traditional methods to include halogenated organic compounds for environmental analysis.

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Area of Science:

  • Environmental Chemistry
  • Analytical Chemistry
  • Organic Chemistry

Background:

  • Ultrahigh resolution mass spectrometry, like FT ICR MS, analyzes complex organic matrices.
  • Previous Compound Identification Algorithm (CIA) automated elemental formula assignment for natural organic matter (NOM).

Purpose of the Study:

  • Introduce Formularity software with a user-friendly interface for CIA.
  • Present the new Isotopic Pattern Algorithm (IPA) for elemental formula assignment of compounds containing additional elements.
  • Demonstrate Formularity's capability with IPA using halogenated organic compounds (HOC).

Main Methods:

  • Developed Formularity software integrating CIA and the new IPA.
  • Utilized a HOC standard mix to evaluate IPA's identification confidence.
  • Assessed HOC identification in complex environmental samples like tap water and NOM spiked with HOC.

Main Results:

  • Formularity provides a user-friendly interface for automated compound identification.
  • IPA successfully assigns elemental formulas for compounds containing elements beyond C, H, O, N, S, and P.
  • HOC identification was validated in both standard mixes and complex environmental matrices.

Conclusions:

  • Formularity, with IPA, significantly expands the scope of automated elemental formula assignment in mass spectrometry.
  • The software is effective for identifying diverse compounds, including HOCs, in environmental samples.
  • Freely available software and databases support broader research applications.