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MassBank / MassBank-data

Official repository of open data MassBank records
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Update records to be compliant with Record Format 2.4 #99

Open tsufz opened 5 years ago

tsufz commented 5 years ago

The following fields and entries do not comply to the latest Record Format and should be changed in the data for harmonisation.

Those tags are wrongly used or the terms changed during the last years:

AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD -> AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE

AC$MASS_SPECTROMETRY: FRAGMENT_VOLTAGE -> AC$MASS_SPECTROMETRY: IONIZATION_ENERGY

AC$MASS_SPECTROMETRY: IONIZATION_POTENTIAL -> AC$MASS_SPECTROMETRY: IONIZATION_ENERGY

AC$MASS_SPECTROMETRY: RESOLUTION_SETTING -> AC$MASS_SPECTROMETRY: RESOLUTION

AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE -> AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE

AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -> AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE

AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE -> AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE

AC$CHROMATOGRAPHY: RETENTION_INDEX -> AC$CHROMATOGRAPHY: KOVATS_RTI _I checked all entries, they are in the 1000er ranges and thus it is very propably that they are related to the KOVATSRTI

AC$CHROMATOGRAPHY: OVEN_TEMPERATURE -> AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT

MS$FOCUSED_ION: PRECURSOR_M/Z -> MS$FOCUSED_ION: PRECURSOR_MZ @meowcat mentioned that we should avoid slashes in the tags.

This is just a typo: AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE -> AC$CHROMATOGRAPHY: TRANSFERLINE_TEMPERATURE

The following tags can be merged into AC$MASS_SPECTROMETRY: MASS_RANGE_MZ AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z AC$MASS_SPECTROMETRY: SCANNING_RANGE

tsufz commented 5 years ago

I forgot the scanning issue https://github.com/MassBank/MassBank-web/issues/200:

AC$CHROMATOGRAPHY: SCANNING -> AC$CHROMATOGRAPHY: SCANNING_SETTING

tsufz commented 4 years ago

@meier-rene Do you have Any plan about this issue?

tsufz commented 4 years ago

Was closed on chance...