-
The isotopes of nitrogen ([nitrogen-13 atom](http://purl.obolibrary.org/obo/CHEBI_36935), [nitrogen-14 atom](http://purl.obolibrary.org/obo/CHEBI_36938), [nitrogen-15 atom](http://purl.obolibrary.org/…
-
PerformPeakAnnotation is taking too long, is something wrong, only 5 sample tests were taken.
Generating EIC's....
Detecting NEG_Sample01.mzML ... 1816 peaks found!
Detecting NEG_Sample02.mzM…
-
## Goal
We need multiple `getXXX()` functions to retrieve data used in IsoriX.
Like the new iteration of `getelev()` these functions should ideally be interfaces to other R packages, so that the m…
-
Hi,
I am using the Sirius decomp tool to predict molecular formulas, but I noticed the mass you are using for Iron is incorrect.
There is a ~2 Da mass error in the predictions that contain an iron …
-
Many formats (SMI/InChI/SDF/Mol2/CML/HIN/XYZ[non-standard extention]) only support the storage of integer isotopes. This is a reminder to add support for storing these isotopes in these formats.
-
Related to #144. The `write_mcnp` method should only print isotopes present in an optionally supplied `Xsdir` (or `Xsdir`s). Default behavior ripe for debate, especially for validation sake. This capa…
-
Add a tab to the Explorer data view to show isotope data associated with each specimen. Attached are screen shots of the tabular view for these data from Tilia.
 with Isotopes and a name the program will look up the name internally and find might find (if it exsits) the corresponding name.
Then the isotopes, density and other at…
-
The isotopes-and-atomic-mass simulation is about to be code reviewed (see https://github.com/phetsims/isotopes-and-atomic-mass/issues/57), since the code here in shred is part of that sim, it should b…