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Get a less rounded mz_delta value in ppm for annotations? #59

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levitsky opened this issue Feb 7, 2024 · 1 comment
Open

Get a less rounded mz_delta value in ppm for annotations? #59

levitsky opened this issue Feb 7, 2024 · 1 comment
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enhancement New feature or request good first issue Good for newcomers

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@levitsky
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levitsky commented Feb 7, 2024

Hi, thank you once again for this package. I am currently using it for some bulk annotations and, due to the rounding of ppm values to 1 decimal digit, I get very discrete values, which is not ideal for statistical analysis. Do you think it would be possible to enable more digits somehow?

I think this line is relevant:

https://github.com/bittremieux/spectrum_utils/blob/826f7701125086d7ed540337f1e351f232ac3bb3/spectrum_utils/spectrum.py#L736

Thank you!

@bittremieux
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Yes, that makes total sense. I initially used rounding to have some pretty plotting results,. But it's much better to do that in the plotting code then (and probably even have this behavior be user-configurable), and not use any rounding in the actual annotation.

@bittremieux bittremieux added the enhancement New feature or request label Feb 10, 2024
@bittremieux bittremieux added the good first issue Good for newcomers label Mar 4, 2025
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