A new approach using orthogonal analytical techniques is developed for chemical identification. High resolution mass spectrometry and infrared ion spectroscopy are applied through a 5-level confidence paradigm to demonstrate the effectiveness of nontargeted workflow for the identification of hazardous organophosphates. Triphenyl phosphate is used as a surrogate organophosphate for occupational exposure, and silicone wristbands are used to represent personal samplers. Spectral data of a target compound is combined with spectral data of the sodium adduct and quantum chemical calculations to achieve a confirmed identification. Here, we demonstrate a nontargeted workflow that identifies organophosphate exposure and provides a mechanism for selecting validated methods for quantitative analyses.

中文翻译：

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红外离子光谱和硅胶腕带被动采样非目标职业暴露工作流程的开发

开发了一种使用正交分析技术进行化学鉴定的新方法。通过 5 级置信范式应用高分辨率质谱和红外离子光谱，证明非靶向工作流程识别有害有机磷酸盐的有效性。磷酸三苯酯用作职业暴露的有机磷酸酯替代品，硅胶腕带用于代表个人采样器。将目标化合物的光谱数据与钠加合物的光谱数据和量子化学计算相结合，以实现确认的识别。在这里，我们演示了一个非靶向工作流程，该工作流程可识别有机磷酸盐暴露并提供一种选择经过验证的定量分析方法的机制。