MassworksTM结合NIST11谱库在羊油香气成分准确定性分析中的应用

应用Massworks^TM质谱解析软件结合NIST11谱库，定性分析羊油的香气成分。在Massworks^TM质谱解析软件中，以全氟三丁胺质谱图为标准建立质谱校正函数，对热脱附-气相色谱-质谱联用法（TD-GC/MS）采集的羊油香气原始扫描谱图进行质量轴和峰形校正，通过低分辨质谱获得各化合物的精确质量数，并利用同位素峰形校正技术（CLIPs Search）进行检索，获取未知目标化合物的分子式，同时与NIST11谱库的检索结果比对。结果表明，通过Massworks^TM与NIST11谱库结合实现了快速、准确定性分析羊油香气成分，最终确定42种香气成分。利用Masswork^TM软件的参数优化，解决了NIST11谱库中检索匹配度低、存在共流出化合物以及目标化合物无分子离子峰等问题，获取了化合物离子碎片信息并进行了解析。该定性方法可为未知天然产物香气成分的分析提供方法参考。

Application of MassworksTM Combined NIST11 Library to Qualitative Analysis of Aroma Components in Goat Oil

Massworks^TM mass spectrometry combined with NIST11 library was used to the quasi-deterministic analysis of the aroma components of goat oil. Mass spectrometry correction function was established using the mass spectrogram of perfluorotributylamine （PFTBA） as a standard in Massworks^TM mass spectrometry analysis software. Then, the mass-axis correction and peak shape correction were performed on the original scanning chromatogram of the sample collected by TD-GC/MS. The accurate mass of each compound was obtained on a low-resolution mass spectrum, and the molecular formulas of unknown target compounds were obtained by isotope peak shape correction technology (CLIPs Search). The target compounds were determined by comparing the results of Massworks^TM and NIST11 library search. Finally, the results of Massworks^TM mass spectrometry software and NIST11 library search were verified by standards. The results showed that the combination of Massworks^TM and NIST11 libraries enabled fast and quasi-deterministic analysis of the aroma components of goat oil. Through the background subtraction function and parameter optimization of Masswork^TM software, ion fragment information of compound can be obtained and analyzed to obtain the exact molecular weight and molecular formula of the target compound. In this experiment, qualitative analysis was conducted for the aroma components of different parts of the sheep body. Finally, 42 aroma components of sheep oil were identified, including 15 kinds of hydrocarbon, 14 kinds of aldehydes, 4 kinds of alcohols, 3 kinds of ketones, 2 kinds of lipids, 2 kinds of ethers, and 2 kinds of other substances. Their relative contents were compared using the area normalization method. This method not only solved the qualitative uncertainty of the natural product aroma components and the uniqueness of the NIST11 spectral library, but also provided a reference for the consumption of sheep oil and the separation of aroma components. On the other hand, the qualitative analysis method can provide new ideas and references for the analysis of aroma components of natural products in the future. The quasi-determinacy of the aroma components of sheep oil in animal oil can be used as an effective qualitative method to achieve simple and accurate qualitative analysis.