Information about simulatemassspec

[Kelvyn88]

Hi,

Could you provide more information related to the function simulatemasspec?

• Method or paper

• If I change the functional groups, the function still can simulate?

Thanks in advance.

[mojaie]

Here is the notebook tutorial. https://nbviewer.jupyter.org/github/mojaie/MolecularGraph.jl_notebook/blob/master/notebook/massAndIsotopes.ipynb

Functional group related features and mass calculation features are totally independent. They never interact each other.

[Kelvyn88]

Thanks @mojaie

Coudl you provide more scientific background related simulatemasspec?

Thanks in advance.

Kelvyn

[mojaie]

Mass spec. simulation is based on only isotopic composition of molecules. It is just as the same as many mass spec. related software packages do. What kind of background information do you need?

[Kelvyn88]

Thanks! That was the answer I was looking for.

Kelvyn