Römpp Andreas, Schramm Thorsten, Hester Alfons, Klinkert Ivo, Both Jean-Pierre, Heeren Ron M A, Stöckli Markus, Spengler Bernhard
Justus Liebig University, Giessen, Germany.
Methods Mol Biol. 2011;696:205-24. doi: 10.1007/978-1-60761-987-1_12.
Imaging mass spectrometry is the method of scanning a sample of interest and generating an "image" of the intensity distribution of a specific analyte. The data sets consist of a large number of mass spectra which are usually acquired with identical settings. Existing data formats are not sufficient to describe an MS imaging experiment completely. The data format imzML was developed to allow the flexible and efficient exchange of MS imaging data between different instruments and data analysis software.For this purpose, the MS imaging data is divided in two separate files. The mass spectral data is stored in a binary file to ensure efficient storage. All metadata (e.g., instrumental parameters, sample details) are stored in an XML file which is based on the standard data format mzML developed by HUPO-PSI. The original mzML controlled vocabulary was extended to include specific parameters of imaging mass spectrometry (such as x/y position and spatial resolution). The two files (XML and binary) are connected by offset values in the XML file and are unambiguously linked by a universally unique identifier. The resulting datasets are comparable in size to the raw data and the separate metadata file allows flexible handling of large datasets.Several imaging MS software tools already support imzML. This allows choosing from a (growing) number of processing tools. One is no longer limited to proprietary software, but is able to use the processing software which is best suited for a specific question or application. On the other hand, measurements from different instruments can be compared within one software application using identical settings for data processing. All necessary information for evaluating and implementing imzML can be found at http://www.imzML.org .
成像质谱法是一种扫描感兴趣的样本并生成特定分析物强度分布“图像”的方法。数据集由大量通常在相同设置下采集的质谱图组成。现有的数据格式不足以完整描述质谱成像实验。开发imzML数据格式是为了在不同仪器和数据分析软件之间灵活、高效地交换质谱成像数据。为此，质谱成像数据被分为两个单独的文件。质谱数据存储在一个二进制文件中以确保存储效率。所有元数据（例如，仪器参数、样本详细信息）都存储在一个基于HUPO-PSI开发的标准数据格式mzML的XML文件中。原始的mzML控制词汇表得到扩展，以纳入成像质谱法的特定参数（如x/y位置和空间分辨率）。这两个文件（XML和二进制文件）通过XML文件中的偏移值连接，并通过通用唯一标识符明确链接。所得数据集的大小与原始数据相当，且单独的元数据文件允许灵活处理大型数据集。已有几款成像质谱软件工具支持imzML。这使得可以从（不断增加的）大量处理工具中进行选择。不再局限于专有软件，而是能够使用最适合特定问题或应用的处理软件。另一方面，在一个软件应用程序中，可以使用相同的数据处理设置比较来自不同仪器的测量结果。有关评估和实施imzML的所有必要信息可在http://www.imzML.org上找到。
