Hi Axel,
In a next future future version would be nice to implement CCS values in the metadata. Some models use smiles and adduct to predict CCS value, Experimental values are also present in some curated databases.
The MSP tags can be the same as the ones used in https://github.com/ZhuMetLab/Met4DX/blob/main/extra/user_library/level1_2_neg.msp
ccs_[M+H]+: 256.8594
ccs_[M+Na]+: 256.2482
ccs_[M+NH4]+: 256.3920
ccs_[M-H2O+H]+: 257.3083
ccs_[M-H]-: 256.6223
ccs_[M+Na-2H]-: 260.7783
ccs_[M+HCOO]-: 265.3868
not at all an expert in these models but can start with https://github.com/ZhuMetLab/AllCCS or https://github.com/tingxiecsu/GraphCCS or find better ones
Best
Hi Axel,
In a next future future version would be nice to implement CCS values in the metadata. Some models use smiles and adduct to predict CCS value, Experimental values are also present in some curated databases.
The MSP tags can be the same as the ones used in https://github.com/ZhuMetLab/Met4DX/blob/main/extra/user_library/level1_2_neg.msp
ccs_[M+H]+: 256.8594
ccs_[M+Na]+: 256.2482
ccs_[M+NH4]+: 256.3920
ccs_[M-H2O+H]+: 257.3083
ccs_[M-H]-: 256.6223
ccs_[M+Na-2H]-: 260.7783
ccs_[M+HCOO]-: 265.3868
not at all an expert in these models but can start with https://github.com/ZhuMetLab/AllCCS or https://github.com/tingxiecsu/GraphCCS or find better ones
Best