基于计算机辅助分析和液质联用技术的未知食品危害物筛查研究

With sensitive, quick and targeted characteristics, liquid chromatography-mass spectrometry technology has been widely applied in the screening of food hazards. However, prior to application, targeted screening methods should be established for variety of compounds, making it difficult to be applied to screen the increasing kinds of food hazard due to time-comsuming, applicable compounds limiting and accuracy lacking. We intend to use LC-HR-MS technology to obtain the accurate mass and tandem mass spectra of compounds present in a sample. The obtained accurate mass could be used to retrieve compound candidates from a pre-built chemical database, followed by screening of these candidates takes advantage of the characteristics of the mass spectrometric fragmentation and structural characteristics of food hazards, as well as virtual fragmentation method to rank the remaining candidates. This policy adopted is able to identify whether there are potential food hazards in the food quickly and accurately. Based on the policy proposed, a computer aided unknowns screening system is to be developed as a powerful screening engine for toxic or harmful additives screening for food security, which is able to effectively improve the ability of screening and confirmation of food hazards and strengthen the supervision of administrative law enforcement departments.

液质联用技术以其灵敏、快速、针对性强的特点而被大量应用于食品危害物的筛查中。然而常规的策略须预先对不同的化合物建立有针对性的筛查方法，过程耗时且检查对象和准确性受到限制，难以胜任种类日益繁多的食品危害物的筛查。我们拟采用液相-高分辨质谱联用技术获得样品中化合物的准确分子量、串联质谱等信息。利用所获得的准确分子量推测分子式并从预先构建的化合物数据库中查询获得候选化合物，进一步根据预构建的危害物特征质谱裂解规律及结构特征对疑似危害物进行过滤并采用虚拟质谱裂解技术裂解候选化合物，通过虚拟裂解谱图与实际获得的串联质谱图相对比对候选危害物进行化合物排序。这一非目标检测策略能快速准确的鉴定出食品中可能存在的食品危害物。基于这一策略，我们将开发出计算机辅助分析的未知食品危害物筛查平台，为食品安全涉及的有毒有害添加物筛查确证提供强有力的筛查引擎，可有效提高食品添加物的筛查与确证能力和和行政执法部门的监管力度。

液质联用技术以其灵敏、快速、针对性强的特点而被大量应用于食品危害物的筛查中。然而常规的策略须预先对不同的化合物建立有针对性的筛查方法，过程耗时且检查对象和准确性受到限制，难以胜任种类日益繁多的食品危害物的筛查。我们采用液相-高分辨质谱联用技术获得样品中化合物的准确分子量、串联质谱等信息。利用所获得的准确分子量推测分子式并从预先构建的化合物数据库中查询获得候选化合物，进一步根据预构建的危害物特征质谱裂解规律及结构特征对疑似危害物进行过滤并采用虚拟质谱裂解技术裂解候选化合物，通过虚拟裂解谱图与实际获得的串联质谱图相对比对候选危害物进行化合物排序。这一非目标检测策略能快速准确的鉴定出食品中可能存在的食品危害物。基于这一策略，我们开发出了计算机辅助分析的未知食品危害物筛查平台，为食品安全涉及的有毒有害添加物筛查确证提供强有力的筛查引擎，可有效提高食品添加物的筛查与确证能力和和行政执法部门的监管。我们将这一食品危害物筛查平台应用于食品中的磺胺类危害物的筛查过程中，获得了良好的应用效果。