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MassBank / MassBank-data

Official repository of open data MassBank records
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exact_mass and link modify #67

Closed zzjl20 closed 5 years ago

zzjl20 commented 5 years ago

CH$EXACT_MASS keep 4 decimal. Ch$LINK PUBCHEM CID is wrong, change to CHEMSPIDER ID

meier-rene commented 5 years ago

I tried to merge your submission today but it turned out to be a bit more complicated. Its easier to recreate the pull request. Thats why I would like to clarify things and than I can do that easily.

  1. Is it true that all lines with CH$LINK: PUBHEM CID: should be CH$LINK: CHEMSPIDER?
  2. It seems that you want to round your exact mass to 4 digits. Is that true?
meier-rene commented 5 years ago

@zzjl20 Please answer my two questions above to help me resolving this issue. Thank you.

meier-rene commented 5 years ago

I merged all changes from this PR with e326721ad.