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

Nikola Tolić, Yina Liu, Andrey Liyu, Yufeng Shen, Malak M. Tfaily, Elizabeth B. Kujawinski, Krista Longnecker, Li Jung Kuo, Errol W. Robinson, Ljiljana Paša-Tolić, Nancy J. Hess

Research output: Contribution to journalArticlepeer-review

81 Scopus citations

Abstract

Ultrahigh resolution mass spectrometry, such as Fourier transform ion cyclotron resonance mass spectrometry (FT ICR MS), can resolve thousands of molecular ions in complex organic matrices. A Compound Identification Algorithm (CIA) was previously developed for automated elemental formula assignment for natural organic matter (NOM). In this work, we describe software Formularity with a user-friendly interface for CIA function and newly developed search function Isotopic Pattern Algorithm (IPA). While CIA assigns elemental formulas for compounds containing C, H, O, N, S, and P, IPA is capable of assigning formulas for compounds containing other elements. We used halogenated organic compounds (HOC), a chemical class that is ubiquitous in nature as well as anthropogenic systems, as an example to demonstrate the capability of Formularity with IPA. A HOC standard mix was used to evaluate the identification confidence of IPA. Tap water and HOC spike in Suwannee River NOM were used to assess HOC identification in complex environmental samples. Strategies for reconciliation of CIA and IPA assignments were discussed. Software and sample databases with documentation are freely available.

Original languageEnglish (US)
Pages (from-to)12659-12665
Number of pages7
JournalAnalytical Chemistry
Volume89
Issue number23
DOIs
StatePublished - Dec 5 2017
Externally publishedYes

ASJC Scopus subject areas

  • Analytical Chemistry

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