MassBank-data icon indicating copy to clipboard operation
MassBank-data copied to clipboard

Update records to be compliant with Record Format 2.4

Open tsufz opened this issue 5 years ago • 3 comments

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 KOVATS_RTI

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 avatar Oct 31 '19 20:10 tsufz

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

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

tsufz avatar Oct 31 '19 20:10 tsufz

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

tsufz avatar Dec 04 '19 12:12 tsufz

Was closed on chance...

tsufz avatar Dec 16 '19 11:12 tsufz