Abstract Raman spectroscopy was used to analyze cage occupancy of thin homogeneous methane hydrate (MH) films at (2.9 to 7.6) MPa and (273 to 276) K. The MH films were synthesized on the lower surface of a sapphire window of a high-pressure cell to eliminate noise associated with the C H stretching vibration of bulk methane gas. Methane medium-size to small-size cage occupancy ratios of the MH films were determined for purposes of assessing the reliability of deconvolution functions used in data reduction. Gaussian, Lorentzian and Voigt functions were considered and the Voigt function was found to provide the most reliable function in terms of fitting precision. Methane occupancy ratios tend to decrease with increasing pressure which is important for practical scale simulations.

中文翻译：

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使用拉曼光谱推导甲烷水合物笼占有率的精确解卷积方法

摘要 拉曼光谱用于分析均质甲烷水合物 (MH) 薄膜在 (2.9 至 7.6) MPa 和 (273 至 276) K 下的笼占有率。压力单元以消除与大量甲烷气体的 CH 伸缩振动相关的噪声。为了评估用于数据简化的解卷积函数的可靠性，确定了 MH 薄膜的甲烷中型到小型笼占有率。考虑了高斯、洛伦兹和 Voigt 函数，发现 Voigt 函数在拟合精度方面提供了最可靠的函数。甲烷占有率往往随着压力的增加而降低，这对于实际规模模拟很重要。