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Hey, I'm having an issue running DIA-NN with an mzML input file converted from Thermo DIA Raw file. I'm using a spectral library generated by DIA-NN with `--gen-spec-lib` (which was successful). I als…
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Hello
I've used entab 0.3.1 on a RAW file generated by a Thermo LCMS using Xcalibur 3.1 but the data isn't getting processed. The file is opened and the columns are created but the values are not g…
talli updated
2 years ago
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We set the LSR parameters to correct values for H, C, N, O on Pt(111). We generate a mechanism. We then compare the thermo in output.html with values in the thermo library. They should be the same, …
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We have acquired 18 phospho-samples on Thermo Orbitrap Fusion lumos using DIA.
First, we analyzed 18 runs using the library-free strategy, which resulted in 26437 phospho-precursors. In this analysi…
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I think it'd be good to provide more example files, especially as we have so many options now.
Things to show:
- how to do oxidation right
- Oj-Oj
- primary libraries
- how to do things fast
- …
rwest updated
9 years ago
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I'm writing this issue as a place to store entries removed from RMG-database. Sometimes changes in code or questionable sources may make us want to remove some (hopefully temporarily). Putting them he…
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**Describe the bug**
Hi I'm constructing a small molecule library including the H2 and HCl. The hess (or ohess, as well as the thermo submodule) stops working for these diatomic molecules. xtb can ou…
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installed dia_nn via
wget https://github.com/vdemichev/DiaNN/releases/download/1.8/diann_1.8.deb
dpkg -i diann_1.8.deb
/usr/diann/1.8/diann-1.8 --f 1.raw --f 2.raw --f 3.raw --f 4_UT.raw --lib "" …
hrani updated
9 months ago
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Useful if T3 is run on a server, and the user would like to copy the thermo/kinetics library to their repo w/o digging too much on the server
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Just opening this issue so we don't forget:
Commit a4fc0617ba32c8475f1e832277c5dd68e1e0bbb6 (in which I remove C2O2 from the primaryThermoLibrary) is only a sensible one if we publish and promote the …
rwest updated
13 years ago