Department of Wood Science, University of Hamburg, Leuschnerstrasse 91, 21031 Hamburg, Germany.
BMC Bioinformatics. 2010 Jul 30;11:405. doi: 10.1186/1471-2105-11-405.
Today, data evaluation has become a bottleneck in chromatographic science. Analytical instruments equipped with automated samplers yield large amounts of measurement data, which needs to be verified and analyzed. Since nearly every GC/MS instrument vendor offers its own data format and software tools, the consequences are problems with data exchange and a lack of comparability between the analytical results. To challenge this situation a number of either commercial or non-profit software applications have been developed. These applications provide functionalities to import and analyze several data formats but have shortcomings in terms of the transparency of the implemented analytical algorithms and/or are restricted to a specific computer platform.
This work describes a native approach to handle chromatographic data files. The approach can be extended in its functionality such as facilities to detect baselines, to detect, integrate and identify peaks and to compare mass spectra, as well as the ability to internationalize the application. Additionally, filters can be applied on the chromatographic data to enhance its quality, for example to remove background and noise. Extended operations like do, undo and redo are supported.
OpenChrom is a software application to edit and analyze mass spectrometric chromatographic data. It is extensible in many different ways, depending on the demands of the users or the analytical procedures and algorithms. It offers a customizable graphical user interface. The software is independent of the operating system, due to the fact that the Rich Client Platform is written in Java. OpenChrom is released under the Eclipse Public License 1.0 (EPL). There are no license constraints regarding extensions. They can be published using open source as well as proprietary licenses. OpenChrom is available free of charge at http://www.openchrom.net.
如今，数据评估已成为色谱科学的瓶颈。配备自动进样器的分析仪器会产生大量的测量数据，这些数据需要经过验证和分析。由于几乎每个 GC/MS 仪器供应商都提供自己的数据格式和软件工具，因此会导致数据交换问题以及分析结果之间缺乏可比性。为了应对这种情况，已经开发了许多商业或非营利性的软件应用程序。这些应用程序提供了导入和分析多种数据格式的功能，但在实现的分析算法的透明度方面存在缺陷，或者仅限于特定的计算机平台。
本工作描述了一种处理色谱数据文件的原生方法。该方法可以扩展其功能，例如用于检测基线、检测、积分和识别峰以及比较质谱的功能，以及实现应用国际化的功能。此外，可以对色谱数据应用过滤器来提高其质量，例如去除背景和噪声。支持扩展操作，如“执行”、“撤销”和“重做”。
OpenChrom 是一款用于编辑和分析质谱色谱数据的软件应用程序。它可以通过多种不同的方式进行扩展，具体取决于用户的需求或分析程序和算法。它提供了可定制的图形用户界面。该软件独立于操作系统，因为富客户端平台是用 Java 编写的。OpenChrom 是根据 Eclipse 公共许可证 1.0（EPL）发布的。对于扩展没有许可证限制。它们可以使用开源以及专有许可证发布。OpenChrom 可在 http://www.openchrom.net 免费获得。
