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UniDec Version 4.4.0
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@michaelmarty michaelmarty released this 18 Jan 18:32
· 358 commits to master since this release
4.4.0
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Version 4.4.0 UniDec.

Special Note: this version continues with a lot of behind the scenes changes to accommodate the new UniChrom tool for deconvolution of LC/MS data and other time resolved experiments. There may be bugs, so please test out this beta version and let me know if you have any issues. If you have issues, try dropping back to Version 4.3.0 or 4.2.2. Also, let me know if you have any suggestions for features to add to UniChrom!

Please cite Marty et al. Anal. Chem. 2015. DOI: 10.1021/acs.analchem.5b00140 if you use UniDec in publications.

Check out a video tutorial: https://www.youtube.com/watch?v=e33JxgY6CJY

For more user help and additional video tutorials, see the Wiki page: https://github.com/michaelmarty/UniDec/wiki.

Installation Instructions: Download the zip file and extract it to a convenient location. Click on "GUI_UniDec.exe". The software should then run with no additional installation. It is a self-contained package. Note, this compiled version will only run on Windows.

It is possible to build and run UniDec on Linux and Mac, but you will need to compile the binary from the C code and run the GUI with Python.

Note: We rely on help from the community to find issues and suggest improvements. If you encounter a bug, first try downloading the latest version if available. If that doesn't fix it, please send an email to [email protected]. Thanks for your continued help.

Note: If you are having issues where it crashes when opening Thermo files, it may be because the security settings are blocking parts of the software. To fix this, delete the unzipped folder, right click on the zip file, select Properties, and click unblock. You can then unzip the file again, and it should work.

Change Log:

v.4.4.0

Added Scroll Bar to Controls! People have been asking for this for a while, and I could never figure out how to get it to work. Finally, I managed to find the answer and added it with some buttons on the bottom to help expand and collapse key parts.

In a significant technical change, I switched all doubles in the C code to floats. For those who are interested, this sacrifices a little precision in calculations for improvements in speed and file size.

Added Fast Profile and Fast Centroid options for UniChrom2 and MetaUniDec. These will help speed up deconvolutions and limit file sizes by not adding the massgrid and mzgrid to each spectrum. The animate features will not work, and other things might not be available, but the basic settings should be consistent.

Major speed improvements to large mzML data files by using gzip to compress the data prior to opening it. Thanks to the pymzML team for this.

Added DScore to MetaUniDec and UniChrom. This will now show the DScore for each peak. It calculates the DScore for each spectrum but then takes the average across all spectra weighted by the intensity of that peak in each spectrum.
Also, added Filter by Score to Experimental Menu.

Added Sliding Window to UniChrom. You can now specify the width of the window (in minutes) and the offset between the start of the windows (in # of scans). The offset needs to be an integer greater than or equal to 1. Setting the window to 1 will start a window on each scan. Setting a window of 0 and an offset of 1 will give every scan separately, without averaging any of them together.

Hidden feature: Write data from plot to text file. Clicking Ctrl+u on most plots will now give you a dialog to save the underlying data as a text file. Usually, this data was written somewhere behind the scenes, but this will give an easy way to export it.

Added DNA to Biopolymer Calculator.

Added a Mass Defect Comparison Tool to the Mass Defect Window.

Added normalization option to FFT window, which really improves the results.

Added "Subtract Constant" option to the UniDec baseline subtraction. The number in the box will specify the constant relative to the max intensity. For example, a value of 0.01 will subtract each intensity by 1% of the maximum.

UniChrom2 manual selection now puts data out as text files in the UniDec Files and Figures folder rather than TestSpectra.

Bug fixes to data import functions.

Fixed bugs with figure saving and isolating peaks in UniChrom.

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