Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Read MSP formats from Mona, Riken... #27

Open
yguitton opened this issue Oct 29, 2020 · 0 comments
Open

Read MSP formats from Mona, Riken... #27

yguitton opened this issue Oct 29, 2020 · 0 comments

Comments

@yguitton
Copy link
Owner

Todo: add a parser for MSP files generated by MoNa or Riken, Golm
Todo: add additional Tags in metaMS identification outputs

example Riken MSP
NAME: CITRIC ACID-TETRA-TMS; EI-B; MS
EXACTMASS: 480.1851098
FORMULA: C18H40O7Si4
SMILES: CSi(C)OC(=O)CC(CC(=O)OSi(C)C)(OSi(C)C)C(=O)OSi(C)C
ONTOLOGY: Tricarboxylic acids and derivatives
INCHIKEY: VFGAVMGYDWDESE-UHFFFAOYSA-N
RETENTIONTIME: -1
RETENTIONINDEX: 1788.907
QUANTMASS: 75
IONMODE: Positive
COLLISIONENERGY: 70eV
LICENSE: CC BY-SA
Comment:
Num Peaks: 141

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant