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Thanks for building this amazing platform.
I’m attempting to build a chromatogram library using gas-phase fractionation (GPF). I ran six DIA staggered GPFs covering the 400-1000 m/z range on the Th…
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Hi Vadim,
I’ve been running into this issue, raw files acquired from Orbitrap Astral are not loaded by Diann, no matter it’s 1.8 or 1.9 version/1.9.1 of diann. It happens occasionally, not for all …
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### Topic
General area which your question is related to.
- [ ] Arkane (formerly CanTherm)
### Question
I want to obtain the pressure-dependent rate coefficients of C2H2 + C5H5 = C7H7 through A…
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I have encountered several entries in the CHO thermo library, which have incorrect heats of formation. Unfortunately, I didn't think of cataloging all the incorrect species as I encountered them so I …
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This is the open source Modelica library which contains;
- basic fluid system components such as pump, pressure relieve valve, generic flow restriction component, etc
- sensors displaying value and …
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If training reactions are written in reverse, we use thermo to fit the kinetics in the forward direction. If the thermo is poor, the rate we train the kinetics tree with will be poor as well.
For …
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Hello
We plan to use DiaNN to develop a pipeline for processing several hundreds of Thermo RAW files in a regular manner. For this, we think that it's a good practice to use our linux HPC. However,…
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The thermo of CO estimated from group additivity was found to be far off from any library values.
CHEMKIN format NASA Polynomial:
! Thermo group additivity estimation: **group(Ct-CtCs) + other(R)…
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I am using this in the command line using the debian package of diann to process my samples.
/usr/diann/1.8.1# ./diann-1.8.1 --f "/home/19012024_PE_10min.raw" --f "/home/19012024_PE_30min.raw" --f …
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Hello,
I am starting my work on liquid phase and I have started with RMG-Java instead of Python (because of the constant concentration issue). However, I found something strange between RMG4 and RMG3…