OpenChrom: a cross-platform open source software for the mass spectrometric analysis of chromatographic data

<p>Abstract</p> <p>Background</p> <p>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.</p> <p>Results</p> <p>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.</p> <p>Conclusions</p> <p>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 <url>http://www.openchrom.net</url>.</p

Calibration of Marinelli vessels for measurement of radioactive environmental samples

In order to measure low-activity radioactive environmental samples, both in liquid and solid phases, the use of Marinelli (reentrant) beakers is recommended. Standards were prepared by mixing of standardized radioactive solutions with CaCO3 of density 1.1 to 1.3 g cm(-3), similar to densities of environmental samples. Measurements of calibrated Marinelli comparator standards on detector surface showed that the dependence of log Eff vs. log E is almost linear in the 120 keV to 1500 keV range. The data can be fitted more accurately by assuming a parabolic correlation (log Eff vs. log E). The validity of these standards was checked by determining the concentration of radio-europium, radio-cesium and Ra-226 in three certified reference standard materials. The results obtained agreed well with the published certified data. The limit of detection for the determination of radio-cesium by gamma-ray spectrometry under the prevailing experimental conditions is 0.1 Bq (2.7 pCi), for 0.5 kg of environmental samples