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Discrepancy between transition list and observed data

1

Associated with corresponding `mass_spec` issue: https://github.com/calico/mass_spec/issues/1293

PMSeitzer

Issue with processing M005B dataset

5

I was trying to process M005B dataset, but MAVEN crashed spontaneously, especially every time I clicked into a compound CE(20:5;O) with an error segmentation fault: 11 ``` MainWindow::showPeakInfo(peak) SpectraWidget::setScan(peak) SpectraWidget::setCurrentScan(scan)...

ngoccalico

After an initial enumeration of isotopes, implement - [ ] Delta m/z adjustment: based on the deviation of the [M+0] observed and theoretical, adjust all of the theoretical m/z values...

PMSeitzer

Currently, peak groups can be clustered based on RT. It would be nice to add to this MS2 comparison. This will be especially useful for lipids data.

PMSeitzer

Related to #500 Should plug in to mass_spec mz binning work: https://github.com/calico/mass_spec/issues/1224 This will require creating a function `base64::encode_base64(vector mz)`, as a companion function to `base64::encode_base64(vector mz)` Note that this...

PMSeitzer

Increase m/z precision from float to double

1

This would be required in a number of places, mostly in `maven_core`.

PMSeitzer

Specifically, support `[13C]`,`[15N]` and `[2H]`, and perform parsing correctly, then update the database with the new formulas. So, `C6H12O6` for glucose could be distinguished with `[13C]6H12O6` for heavy-glucose. This would...

PMSeitzer

Incorporate whole sample birds-eye viewing tool

2

Need to talk to Eugene

PMSeitzer

Option to transfer, combine properties from peaks properties during merging step

1

Part of `PeakContainer::mergePeakContainer()` If peak groups are merged, and there are multiple different peaks associated with a sample, the peak with the highest `peakIntensity` is chosen to represent that sample....

PMSeitzer

for example, the spectra plot, eic window, etc

PMSeitzer