MZmine developer's workshop was held on September 28 in Helsinki (http://sysbio.vtt.fi/meta2011.html).
This is a brief record of what was discussed at the workshop: * In the beginning of the workshop, Tomas had a presentation describing MZmine and new features of version 2.3 (integration with R, definition of parameters as objects, chemical formula prediction). It was stated that the next version (2.4) should mainly focus on improvements in the visualization modules, to be able to visualize combinations of various types of raw and processed data in multiple layers. * Sandra presented the RANSAC alignment algorithm and discussed briefly about new approaches to the alignment problem. * After the presentations, there was a free discussion. During the discussion, participants reported a some issues they encountered when using MZmine: 1) With large number of samples (> 5,000), the processing becomes slow, and gap filling stage seems to be the main bottleneck. 2) Batch mode sometimes starts with previously set filenames and it is impossible to change them (note: this may be already fixed in version 2.3) * Additionally, participants requested some new features that they would find useful in future MZmine versions: 1) When RT shift is being considered (e.g. during RANSAC alignment), the actual chromatograms should be modified so that the user can visualize the shift of the peaks in the chromatograms. 2) There should be an option to save the project without the raw data, for saving space and time. In general, MZmine should be able to separate raw data from the peak lists. When this is possible, it will also be possible to import ready-made peak lists into MZmine (useful for GC-MS data). 3) The set of columns of the peak list could be more flexible, with the option to add columns by processing modules 4) There was a comment regarding analyzing MSe fragmentation data (no support for such data in current MZmine) 5) It should be possible to import sample parameters, instead of setting them manually one by one. 6) There was a request to implement some sort of orthogonal projection statistical method (variation of OPLS?) Best regards, Tomas =============================================== Tomas Pluskal G0 Cell Unit, Okinawa Institute of Science and Technology 1919-1 Tancha, Onna-son, Okinawa 904-0495, Japan TEL: +81-98-966-8684 ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity and more. Splunk takes this data and makes sense of it. Business sense. IT sense. Common sense. http://p.sf.net/sfu/splunk-d2d-oct _______________________________________________ Mzmine-devel mailing list Mzmine-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/mzmine-devel
