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谱库的顶级命名匹配为二甲基-双(三甲基硅氧基)硅烷,但匹配质量非常弱,不足以进行可靠的化合物级鉴定。更合理的解释是含硅氧烷或聚硅氧烷的材料。这一更广泛的方向得到以下支持:在Top-15谱库结果中反复出现硅氧烷类候选物,以及样品谱带与Si-O-Si/Si-CH3化学一致,特别是在1014和1259 cm-1附近,以及2964 cm-1附近的C-H伸缩。然而,观察到的3359–3372 cm-1宽谱带和低置信度的混合谱库模式限制了对命名顶级匹配的任何具体归属。
推荐的后续步骤: Re-run FTIR with improved background subtraction and a dry, clean sampling surface to test whether the 3359–3372 cm-1 band decreases, which would help distinguish moisture from intrinsic chemistry. Inspect the 1000–1100 cm-1 and 780–850 cm-1 regions at higher signal quality; stronger confirmation of the Si–O–Si and Si–CH3 pattern would support a silicone assignment. Compare the sample specifically against reference spectra for PDMS fluids, trimethylsiloxy-terminated siloxanes, and polysiloxane mixtures rather than relying on a broad general library search. If identification matters beyond class level, verify by GC-MS for volatile siloxanes or by pyrolysis-GC-MS / Si-elemental analysis for polymeric silicone material.
| 排名 | 匹配% | 化合物 | SMILES | 光谱编号 | 操作 |
|---|---|---|---|---|---|
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