Estrogens are a group of steroid compounds found in the human body that are eventually discharged and ultimately end up in sewer effluents. Since these compounds can potentially affect the endocrine system its detection and quantification in sewer water is important. In this study, estrogens such as estrone (E1), estradiol (E2), estriol (E3), and ethynylestradiol (EE2) were discriminated and quantitated using Raman spectroscopy. Simulated Raman spectra were correlated with experimental data to identify unique marker peaks, which proved to be useful in differentiating each estrogen molecules. Among these marker peaks are Raman modes arising from hydroxyl groups of the estrogen molecules in the spectral region 3200-3700 cm-1. Other Raman modes unique to each of the estrogen samples were also identified, including peaks at 1722 cm-1 for E1 and 2109 cm-1 for EE2, which corresponds to their distinctive structures each containing a different set of functional groups. To quantify the components of estrogen mixtures, the intensities of each identifying Raman bands, at 581 cm-1 for E1, 546 cm-1 for E2, 762 cm-1 for E3 and 597 cm-1 for EE2, were compared and normalized against the intensity of a common peak at 783 cm-1. Quantitative analysis yielded most results within an acceptable 20% error.

中文翻译：

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雌激素的拉曼光谱鉴别

雌激素是人体内发现的一组类固醇化合物，最终被排出并最终进入下水道污水。由于这些化合物可能会影响内分泌系统，因此下水道水中的检测和定量非常重要。在本研究中，使用拉曼光谱对雌酮 (E1)、雌二醇 (E2)、雌三醇 (E3) 和乙炔雌二醇 (EE2) 等雌激素进行区分和定量。将模拟拉曼光谱与实验数据相关联，以识别独特的标记峰，这被证明有助于区分每种雌激素分子。这些标记峰是由 3200-3700 cm-1 光谱区中雌激素分子的羟基产生的拉曼模式。还确定了每个雌激素样品独有的其他拉曼模式，包括 E1 的 1722 cm-1 峰和 EE2 的 2109 cm-1 峰，这对应于它们各自包含一组不同官能团的独特结构。为了量化雌激素混合物的成分，对每个识别拉曼带的强度（E1 为 581 cm-1、E2 为 546 cm-1、E3 为 762 cm-1 和 EE2 为 597 cm-1）进行了比较和归一化。 783 cm-1 处共有峰的强度。定量分析得出的大多数结果都在可接受的 20% 误差范围内。