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ProteoWizard / pwiz

The ProteoWizard Library is a set of software libraries and tools for rapid development of mass spectrometry and proteomic data analysis software.
http://proteowizard.sourceforge.net/
Apache License 2.0
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Extract full absorbance data from .wiff file (LCMS with DAD) #2315

Open dmadea opened 2 years ago

dmadea commented 2 years ago

Hello, similar to #1872, I have LCMS data in which both mass and absorption spectra (from DAD) are recorded into a .wiff and .wiff.scan files (I can view the full absorbance matrix in Analyst software, so the files definitely contains the data). In #1872, TWC (Total Wavelength Chromatogram) was included into an exported file. However, TWC provide very compressed information and for some applications, it is not enough. Is it possible to extract individual absorption spectra at different elution times, similar as mass spectra are extracted and saved ? It does not matter in which format the data would be saved, either included somehow into a .mz(x)ml file or a text file. Thank you!

dmadea commented 2 years ago

Here is a LCMS scan of one of our samples. Sample data.zip

dmadea commented 2 years ago

I was able to write some code in C# to extract the absorption data. If anyone is interested, feel free to use it. Also, anyone can use my code as an inspiration to add the feature here. I am not that proficient in C++ code in general to write a Pull request...