Simón-Manso Yamil, Erisman Edward P, Mak Tytus D, Burke Meghan C, Zuber Adam, Yang Xiaoyu, Liang Yuxue, Neta Pedatsur, Bukhari Tallat, Williams Antony J, Young Joshua A, Wickramasekara Samanthi, Wallace William E, Stein Stephen E
Mass Spectrometry Data Center, Biomolecular Measurement Division, National Institute of Standards and Technology (NIST), Gaithersburg, Maryland, 20899, United States.
Center for Computational Toxicology and Exposure, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina 27711, United States.
J Am Soc Mass Spectrom. 2025 Feb 5;36(2):439-445. doi: 10.1021/jasms.4c00349. Epub 2025 Jan 3.
The Mass Spectrometry Data Center (MSDC) has recently started improving existing libraries and creating new ones for identifying and analyzing plastics-related compounds (PRC) and materials (PRM) as part of the NIST circular economy program. PRC are small molecules of dissimilar chemical nature; hence, to increase coverage, we have used three types of ionizations: EI, ESI, and APCI. PRM are solids that include polymers, polymer mixtures, and commercial plastics, so we have used pyrolysis-gas chromatography (py-GC-MS) to create a new searchable library. First, we have increased the coverage of the existing libraries by including as many as possible commercially available PRC. Then, for testing the libraries and to deconvolute complex PRM mixtures, we have analyzed extractable and leachable (E&L) samples and pyrolysis products from one hundred standards of the most common polymers and some of their mixtures using LC-MS/MS, GC-MS, and py-GC-MS. In collaboration with the FDA, the EPA, and other non-government institutions, we are applying techniques, libraries, and tools to areas of interest to the circular economy of plastics, health risk assessments, and environmental challenges.
质谱数据中心（MSDC）最近开始改进现有库，并创建新库，以识别和分析与塑料相关的化合物（PRC）和材料（PRM），这是美国国家标准与技术研究院循环经济计划的一部分。PRC是化学性质不同的小分子；因此，为了扩大覆盖范围，我们使用了三种电离方式：电子轰击电离（EI）、电喷雾电离（ESI）和大气压化学电离（APCI）。PRM是固体，包括聚合物、聚合物混合物和商用塑料，所以我们使用热解气相色谱法（py-GC-MS）创建了一个新的可搜索库。首先，我们通过尽可能多地纳入市售PRC来扩大现有库的覆盖范围。然后，为了测试这些库并解卷积复杂的PRM混合物，我们使用液相色谱-串联质谱（LC-MS/MS）、气相色谱-质谱（GC-MS）和热解气相色谱-质谱（py-GC-MS）分析了来自100种最常见聚合物及其一些混合物的可萃取和可浸出（E&L）样品以及热解产物。与美国食品药品监督管理局（FDA）、美国环境保护局（EPA）和其他非政府机构合作，我们正在将技术、库和工具应用于塑料循环经济、健康风险评估和环境挑战等感兴趣的领域。
