Remove three noisy Clarithromycin records

MassBank / MassBank-data

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Remove three noisy Clarithromycin records #51

Closed schymane closed 4 years ago

schymane commented 5 years ago

We currently have 28 Clarithromycin records and three records from UFZ appear to be noise only and I recommend we remove them: https://massbank.eu/MassBank/RecordDisplay.jsp?id=UF408502&dsn=UFZ https://massbank.eu/MassBank/RecordDisplay.jsp?id=UF408504&dsn=UFZ https://massbank.eu/MassBank/RecordDisplay.jsp?id=UF408503&dsn=UFZ

All only have peaks around 522 incredibly close to the noise level of the Orbi and fail quality control checks by Herbert Oberacher, also with other MassBank entries.

PK$PEAK: m/z int. rel.int. 522.4671 2511.9 254 522.9462 9873.2 999 522.9945 3734.4 377

@tsufz @meier-rene

schymane commented 5 years ago

Similarly for Erythromycin, four records, two of which have no intensity above 1E5, two do but they are also still poor quality ... again failed QC checks by Oberacher: https://massbank.eu/MassBank/RecordDisplay.jsp?id=UF407401&dsn=UFZ https://massbank.eu/MassBank/RecordDisplay.jsp?id=UF407403&dsn=UFZ https://massbank.eu/MassBank/RecordDisplay.jsp?id=UF407402&dsn=UFZ https://massbank.eu/MassBank/RecordDisplay.jsp?id=UF407404&dsn=UFZ

schymane commented 5 years ago

For these: remove ... or put a COMMENT in regarding low intensity peaks/poor spectrum quality? @meier-rene ?

meier-rene commented 5 years ago

This is just my opinion and I'm not an MS-Expert: The Experts need to decide if these are good quality spectra, because MassBank claims to be a database with high quality mass spectra. If the signals are more or less only noise the record should be deleted. If you believe there is no benefit for the users of the MassBank, these records should be deleted. Because you are the contributor, @tsufz, could you please take care of this?

schymane commented 5 years ago

Do we have procedures in place to deal with accession numbers that used to but no longer exist? Resources like PubChem and ChemSpider go through record deprecation, for example .. it’s why on second thoughts maybe I think we should rather add a comment to the record?

schymane commented 5 years ago

Similar observations for Roxithromycin; 4 UFZ spectra, most at the noise level ...

schymane commented 5 years ago

Thanks!

schymane commented 4 years ago

Can these be deprecated please? @meier-rene @tsufz