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.

中文翻译：

---

公式性：用于自动从超高分辨率质谱图中自动分配天然物质和其他有机物质的软件

诸如傅立叶变换离子回旋共振质谱仪（FT ICR MS）等超高分辨率质谱仪可以解析复杂有机基质中的数千个分子离子。先前已经开发了一种化合物识别算法（CIA），用于天然有机物（NOM）的自动元素配方分配。在这项工作中，我们描述具有用户友好界面的CIA功能和新开发的搜索功能同位素模式算法（IPA）的软件公式。尽管CIA为包含C，H，O，N，S和P的化合物指定了分子式，而IPA却为包含其他元素的化合物指定了分子式。我们以卤化有机化合物（HOC）（一种在自然界和人为系统中普遍存在的化学类）为例，来证明IPA的配方性。HOC标准混合物用于评估IPA的识别可信度。Suwannee River NOM中的自来水和HOC峰值用于评估复杂环境样品中的HOC鉴定。讨论了调和CIA和IPA任务的策略。带有文档的软件和示例数据库是免费提供的。