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Right now, the thrown error sounds misleading:
```
Error in if (!is.na(deprofile.setting)) msPeaks
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Hi,
this is mainly a reminder that we (e.g. @achimmiri) are facing duplicated peaks in a record.
The `PK$ANNOTATION` might have multiple formulae, and then the `PK$PEAK`
are also duplicated. I thin…
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For some users a MySQL database might be a little to demanding (see also https://github.com/sneumann/xcms/issues/534). Would be nice to provide the MassBank data in addition as an SQLite database. Thi…
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Hi,
Erik and I got an Error in Step 4 (Recalibrate) with "unknown/Level=5": [rcdata, , c("mzFound", "dppm", "mzCalc")] -> undefined columns selected with this morning's RMB from MassBank/RMassBank
in…
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Hi all,
We now have many records from many contributors that are the same substance, but with different CH$NAME entries (and different combinations of CH$NAME entries). Since RMassBank starts from …
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Hi,
in the record format, it is not clearly specified how to handle potential multiple entries for one `CH$LINK: DATABASE`, e.g. a link to multiple CAS numbers. Can they be added as multiple entrie…
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_Issue by **[schymane](https://github.com/schymane)** from Friday Jan 10, 2014 at 10:31 GMT_
_Originally opened as https://github.com/sneumann/RMassBank/issues/43_
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A few spectra seem to have M+H…
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Hi @meier-rene and all,
I observe that the MassBank ID input field is often used for general search (e.g. for compounds or formulas). We should find a solution to handle this "misuse" of the field. T…
tsufz updated
3 years ago
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I observed that there is a code branch which completely ignores the precursor m/z while searching for the right MS/MS spectrum:
https://github.com/MassBank/RMassBank/blob/master/R/leMsmsRaw.R#L512
…
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I came across a bug for Spectra of Adducts [M-2H]2-.
MWE is attached.
The compound with ID 4339 has the formula: C8H4Cl2N2O7S2
The [M-2H]2- ion has a monoisotopic mass of 185.934572, which can be…