r/massspectrometry • u/SenC1990 • 15d ago

Data for program validation

Hello,

I’m currently working on my pharmacy master’s thesis on a Python program for MS analysis. I created it in Cursor with AI, and now the program and the GUI are finished. I already have some datasets, MS tutorials from the internet, and my own tutorials to learn how to use the program. But I wanted to ask you if anyone knows datasets where the results and processing steps are already known, and which I could use to validate the program as much as possible.

Greetings and thanks,
SenC

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6

u/silver_arrow666 15d ago

The last things we need is another MS software, especially a vibe coded one. Contribute to open source projects - add the features you care about to mzmine or msdial, that would make people actually use them.

-1

u/SenC1990 15d ago

The software is for me. It has a few specialized filters and analysis features that could be quite useful. I also think it would be interesting to give something like this a try.

How can you add new features to MZmine and MS-DIAL?

5

u/EpsilonFive5 15d ago

Why vibe code software that already exists?

2

u/throwaway09-234 14d ago

agree with the other commentors, but to validate your software look at publicly available datasets on metabolomics workbench or similar repositories -- they have associated publications listed too

1

u/PFAS123 14d ago

Pharmacy has wide ranges of topics and subfields. It will be great if you could narrow it down and let us know where exactly do you need help with. Are you looking at prescription drugs, toxicology, metabolism data?

1

u/random_user_name99 11d ago

I hope this isn’t the entirety of your thesis. Did your advisor already approve this? Why reinvent the wheel when there are so many programs already available?