【作者】 李斌；

【导师】 周围；

【作者基本信息】 西北师范大学 ， 环境科学， 2012， 硕士

【摘要】 利用色谱-质谱联用技术分析确定目标物的元素组成（分子式），已被广泛应用于环境污染物的检测领域。现行大量使用的低分辨质谱仪（如四极杆质谱仪）无法做到测定化合物的精确分子质量，限制了低分辨质谱的解析功能。Massworks软件利用全新的质谱校正技术，能在低分辨质谱上实现对化合物精确质量数的模拟测定，据此确定目标物的元素组成。研究利用Massworks软件对环境中的有机污染物如化学农药、烟花爆竹的燃烧产物进行分析。结果表明：（1）Massworks软件对质谱采集的质谱轮廓图进行校正后，能模拟计算出化合物的精确分子量，使得低分辨质谱对精确分子量的测定成为现实，并能准确确定出化合物的元素组成，在很大程度上拓展低分辨质谱的功能。同时针对高分辨质谱，其同位素峰形校正功能使得化合物分子式的确定更加准确；（2）在未知化合物的质谱解析中，仅仅依靠谱库检索确定未知化合物的元素组成和分子结构存在着很大的不确定性，最终的分析结果必须借助其他手段进行确证分析，而Massworks软件在分子质量和元素组成确定上的优势，可弥补谱库检索的不足。将谱库检索与Massworks软件结合使用，能提高化合物质谱解析的准确性与可靠性；（3）Massworks只是一种质谱解析软件，不能脱离质谱单独使用。对含量很低或者没有分子离子峰的化合物不能获得很好的质谱解析结果。此外，对化合物的解析仅确定其元素组成是不够的，化合物分子结构和名称的确定必须借助于谱库检索技术。更多还原

【Abstract】 It has been widely used in the field of environmental pollutants detection that the use of chromatography-mass spectrometry to analyze and determine the target element composition(formula).The current extensive use of low-resolution mass spectrometry(eg.quadrupole mass spectrometer) can not determinate exact molecular mass of compounds, limiting the analytical function of low-resolution mass spectrometry.The Massworks software simulately determinate the accurate mass of compounds in low-resolution mass spectrometry with the use of new mass calibration technology.Accordingly we identify the target elements.In this study, we analyze organic pollutants in the environment, such as chemical pesticides, fireworks in the use of Massworks. The results showed that:(1) Massworks can precise the molecular weight of the compounds in simulation and accurately determine the elemental composition of the compounds after the mass spectrometry profile is checked. As a result, it expand low-resolution mass spectrometry functionality in large part. At the same time its correction function of isotopic peak form can get more accurate formula compounds for high resolution mass spectrometry.(2) It exist uncertainty in determination of unknown compounds only on use of library search. The final analysis results must use other means to confirm. However, Massworks has the advantages at the molecularand elements quality determination, which can compensate for the deficiencies of the library search. It can improve the accuracy and reliability of the compound mass spectrometry analysis if Library search combinate with Massworks.(3) Massworks as a mass spectrometry analysis software can not be separated from the mass spectrometer used alone. When the compounds content is very low or no molecular ion peak, Massworks can not obtain very good mass spectrometry analytical results. In addition, only to determine the elemental composition is not enough for the compounds analysis, determination of the molecular structure and the name must rely on the library search technology.更多还原