高分辨电喷雾离子化质谱数据批量自动化预鉴别软件的研制

Software Development for Batch Automatic Preliminary Identification of High Resolution Electrospray Mass Spectrometric Data

为了克服高分辨电喷雾离子化质谱数据预鉴别工作量大、繁琐的技术瓶颈,采用Microsoft Excel插件方式,研制了用于高分辨电喷雾离子化质谱数据批量自动化预鉴别的软件。此软件可根据用户指定的Ex-cel文件中数据库数据和待鉴别数据的位置,最小质荷比偏差等信息,自动鉴别并生成鉴别结果报告。实际测试表明,该软件与人工鉴别结果完全相同,既节省了人力,又能够极大地提高工作效率,并且操作简便,容错性好,具有实用性。

In order to tackle the bottleneck of heavy-workload and cumbersomeness with preliminary identification of high resolution electrospray mass spectrometric data, a soft- ware as Microsoft Excel Plug-in for batch automatic preliminary identification of high reso- lution electrospray mass spectrometric data was developed, which performs automatic iden- tification and creates report of results based on information such as location of library data and data to be identified in an Excel document and mass accuracy, etc. designated by user. Test showed that the software produces same result compared with handwork, but saves manpower and greatly improves efficiency, with simple operation, high fault tolerance and practicability.