Instrument vendors, such as Agilent Technologies, Shimadzu, Thermo Fisher Scientific and Waters Corporation have created their own software and data format. Increasing computational power enables new applications, but there is still a lack of interoperability. The commercially available software ACD/MS Manager offers an implementation of this approach. described another approach to enhance chromatographic quality by a deconvolution method called CODA (Component Detection Algorithm).
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AMDIS is available free of charge from the National Institute of Standards and Technology (NIST). Stein published an enhanced deconvolution algorithm that has been implemented in the software AMDIS (Automated Mass Spectral Deconvolution and Identification System). The technique of deconvolution has been described by Biller and Biemann, Dromey et al. Deconvolution, a chromatographic quality enhancing technique, demonstrates for instance that increasing processor power makes new analysis techniques applicable. Modern computer systems are inexpensive, powerful and allow analysis techniques that could not have been applied in the past. Software assists handling large amounts of data generated by automated and fast operating analytical instruments. Especially in the area of gas chromatography/mass spectrometry, automatic samplers enable high throughput analyses. Software has become an integral part of analysis techniques. OpenChrom is available free of charge at. They can be published using open source as well as proprietary licenses.
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There are no license constraints regarding extensions. OpenChrom is released under the Eclipse Public License 1.0 (EPL). The software is independent of the operating system, due to the fact that the Rich Client Platform is written in Java. It offers a customizable graphical user interface.
It is extensible in many different ways, depending on the demands of the users or the analytical procedures and algorithms. OpenChrom is a chromatography software application to edit and analyze mass spectrometric chromatographic data. Extended operations like do, undo and redo are supported. Additionally, filters can be applied on the chromatographic data to enhance its quality, for example to remove background and noise. 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. This work describes a native approach to handle chromatographic data files. 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. To challenge this situation a number of either commercial or non-profit software applications have been developed. 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. Analytical instruments equipped with automated samplers yield large amounts of measurement data, which needs to be verified and analyzed. Today, data evaluation has become a bottleneck in chromatographic science.
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