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ElucidataInc / ElMaven

LC-MS data processing tool for large-scale metabolomics experiments.
https://resources.elucidata.io/elmaven/
GNU General Public License v2.0
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inconsistency of mz window in chromatgram #1390

Open LiChenPU opened 3 years ago

LiChenPU commented 3 years ago

Describe the bug Inconsistency of mz window in chromatgram. Type compound name in mz search box (top right) uses m/z columns from compound list; Type compound name in compound search box (left) uses formula calculated m/z from compound list;

To Reproduce

compound search box mz search box

Expected behavior Type in the same compound name should give same mz window in chromatgram.

Screenshots If applicable, add screenshots to help explain your problem.

System (please complete the following information): Win 10 version 12.0

Additional context Add any other context about the problem here.

saif-el commented 3 years ago

@LiChenPU Thank you for reporting this subtle bug! We will definitely fix this.

LiChenPU commented 3 years ago

BTW, formula may be more preferred.

saif-el commented 3 years ago

If available, formula is always preferred over raw m/z values. We will make sure that it stays true for this case as well.

saif-el commented 3 years ago

@LiChenPU I am not able to reproduce this issue on neither on v0.12.0 nor on our latest development build. But clearly you are getting two very different values in your screenshots.

Some time back, we fixed an issue where the global charge was not affecting mass calculation for compounds with formulae when adduct mode was turned-on but isotope mode was turned-off. I suspect this has to do something with that issue. A fix has been merged and can be tried out in our latest (unstable) builds for Windows and macOS. Can you try this build and see if your bug goes away?