Open sneumann opened 1 year ago
Hi, the export to MSP can create two flavours of MSP files: 1) The "official" NIST MSP, and 2) The modified flavour by RIKEN / MS-Dial
The export of some newly introduced tags like the Ontology class should be implemented for 2). Example:
NAME: Corosolic acid; PlaSMA ID-1295 PRECURSORMZ: 471.34798 PRECURSORTYPE: [M-H]- FORMULA: C30H48O4 Ontology: Organic compounds;Lipids and lipid-like molecules;Prenol lipids;Triterpenoids INCHIKEY: HFGSQOYIOKBQOW-UHFFFAOYNA-N SMILES: CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O RETENTIONTIME: 9.88 CCS: 222.7776231 IONMODE: Negative Comment: Annotation level-1; PlaSMA ID-1295; ID title-Corosolic acid; Max plant tissue-Standard only Splash: splash10-00di-0000900000-b1014adc9f4ae34d71f6
Currently, our export does not have PRECURSORTYPE: [M-H]- , Ontology and Splash Our RETENTIONTIME has 0.135 min Our IONMODE is uppercase: NEGATIVE
PRECURSORTYPE: [M-H]-
Ontology
Splash
RETENTIONTIME
0.135 min
IONMODE
NEGATIVE
Yours, Steffen
Hi, the export to MSP can create two flavours of MSP files: 1) The "official" NIST MSP, and 2) The modified flavour by RIKEN / MS-Dial
The export of some newly introduced tags like the Ontology class should be implemented for 2). Example:
Currently, our export does not have
PRECURSORTYPE: [M-H]-,OntologyandSplashOurRETENTIONTIMEhas0.135 minOurIONMODEis uppercase:NEGATIVEYours, Steffen