Emma Schymanski

ahha, without _ it looks better ... so you have to count atoms over the whole reaction ... I see ... `OC[*].[CH3:1][C:2]([OH:4])=[O:3]>[H+]>[CH3:1][C:2](=[O:3])[O:4]C[*].O |$;;R1;;;;;;;;;;;R1;$| Ethyl esterification [1.7.3]` or even `OC*.[CH3:1][C:2]([OH:4])=[O:3]>[H+]>[CH3:1][C:2](=[O:3])[O:4]C*.O |$;;R1;;;;;;;;;;;R1;$|...

But to return to the original issue ... if I want to combine atom mapping AND colour mapping in R: >m2 dep2 img plot(1:10, 1:10, pch=19) >rasterImage(img, 2,2,8,10) Looks good:...

Thank you for the feedback about these records... @meier-rene I can confirm that it seems [MSBNK-Athens_Univ-AU113805](https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU113805&dsn=Athens_Univ) and [MSBNK-Athens_Univ-AU113804](https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU113804&dsn=Athens_Univ) should have the CAS number corrected to [20574-50-9](https://commonchemistry.cas.org/detail?cas_rn=20574-50-9). The CAS number appears...

Regarding the names in the ACESx spectra, some look OK to me, some look like they need fixing. If you disagree with my assessment can you please provide more exact...

Oh and re this: > For some reason these records are not appearing in PubChem, I have reported this separately. ...Jeff found the issue and is reparsing our data, should...

Hi @LiuLime please note that as a structure-oriented database (since the mass spectra are connected to the structures) our MassBank validation procedures differ slightly from yours. Our highest priority goes...

PubChem cannot return CAS directly, they can only provide CAS numbers that are given as [synonyms](https://pubchem.ncbi.nlm.nih.gov/docs/pug-rest#section=Synonyms) and these are then depositor contributed (this is one of their [examples](https://pubchem.ncbi.nlm.nih.gov/rest/pug/substance/sid/53789435/synonyms/TXT)).  The...

Indeed for MassBank it's better to rely on the structural data, as this is our focus. Our records are provided by a variety of [contributors](https://github.com/MassBank/MassBank-data/blob/main/List_of_Contributors_Prefixes_and_Projects.md), who each use a variety...

Brief update: email discussions are ongoing with @alexchao32 and Andrew McEachran - the error came from the Agilent PCDL and the current plan is to update their side ... stay...

Hi all, just pinging @alexchao32 and @ChemConnector again on this one because lo and behold exactly this case just failed the PubChem deposition again due to the presence of extended...