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Dear all,
I think the current regex does not allow to parse some _complex_ types of adducts, being mixes of isotopomers and adducts.
Part of what I would like to address is described in the last…
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i am working on storing some MS/MS data in Spectra objects. I was interested in storing the adduct type, so ideally when this is exported to msp or mgf (or other) that adduct type is exported with th…
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Hello Isicle developers,
I try to reproduce the example of collision cross section. The Isicle was installed correctly according to the message
```
Requirement already satisfied: certifi>=2017.…
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The reason we want to make XRS Box (all 106-aa adducts):
1) If this reaction hijacking mechanism operates with AsnRS, to generate an Asn-derived inhibitor, might OSM-S-106 be a multi-targeting …
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Hi @NTuan-Nguyen ,
Can you please predict spectra for these PFAS compounds ( https://comptox.epa.gov/dashboard/chemical-lists/PFAS8a7v3 ) ? It needs to be [M-H]- adduct in the ESI- mode.
[PFAS_c…
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Hi,
Are sodium adducts not included in the global search?
Trying to process my data, but I dont get any hits in the "Global Analysis" search. I've tried data for both a total lipid extracts and…
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Transfer the adduct definitions and functions from [metabolomicsUtils](https://github.com/michaelwitting/metabolomicsUtils).
@michaelwitting, can you create a new branch, add these functions and ma…
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I'm finding large errors between the reported precursor m/z and the theoretical precursor m/z for records where the adduct is labeled [M+Na]+, [M+NH4]+, and [M+K]+. In all the cases I checked (and I w…
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Plan：
Step 1. Make a lot of the original hit RA-0001351:
![Hit to make](https://github.com/StructuralGenomicsConsortium/CNP16-iminoquinone-SarsRdRp-mechanstic-study/assets/147162201/3545aa93-7a5…
qxsml updated
3 months ago
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repair_adduct_and_parent_mass_based_on_smiles does two things. Setting the parent mass to match the smiles mass and repairing the adduct. I suggest splitting this in two different filter functions:
…