Tolić Nikola, Liu Yina, Liyu Andrey, Shen Yufeng, Tfaily Malak M, Kujawinski Elizabeth B, Longnecker Krista, Kuo Li-Jung, Robinson Errol W, Paša-Tolić Ljiljana, Hess Nancy J
Earth & Biological Sciences Division, Pacific Northwest National Laboratory (PNNL) , Richland, Washington 99354, United States.
Department of Marine Chemistry and Geochemistry, Woods Hole Oceanographic Institution (WHOI) , Woods Hole, Massachusetts 02543, United States.
Anal Chem. 2017 Dec 5;89(23):12659-12665. doi: 10.1021/acs.analchem.7b03318. Epub 2017 Nov 21.
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.
超高分辨率质谱，如傅里叶变换离子回旋共振质谱（FT ICR MS），能够解析复杂有机基质中的数千个分子离子。之前开发了一种化合物鉴定算法（CIA），用于自动为天然有机物（NOM）分配元素分子式。在这项工作中，我们描述了一款具有用户友好界面的软件Formularity，它具备CIA功能以及新开发的搜索功能——同位素模式算法（IPA）。虽然CIA为含有碳、氢、氧、氮、硫和磷的化合物分配元素分子式，但IPA能够为含有其他元素的化合物分配分子式。我们以卤代有机化合物（HOC）为例，这类化合物在自然界以及人为系统中普遍存在，以此展示Formularity与IPA结合的能力。使用一种HOC标准混合物来评估IPA的鉴定可信度。用自来水和添加了HOC的苏万尼河NOM来评估复杂环境样品中的HOC鉴定情况。讨论了协调CIA和IPA分配结果的策略。带有文档的软件和样品数据库可免费获取。
