Import MS libraries in MSP format to eRah DB format.
Arguments
- filename
The filepath containing the MSP library file.
- DB.name
The name of the database (each user may chose its own name)
- DB.version
The version of the database (each user may chose its own version)
- DB.info
Some info about the database for further reference
Details
The MSP input file should look like:
-----
Name: Metabolite_name
Formula: H2O
MW: 666
ExactMass: 666.266106
CAS#: 11-22-3
DB#: 1
Comments: Metabolite_name reference standard
Num Peaks: XX
53 1; 54 2; 55 5; 56 2; 57 2;
58 14; 59 18; 60 1000; 61 2; 67 1;
Name: Metabolite_name_2
Formula: H2O2
MW: 999
ExactMass: 999.266106
CAS#: 22-33-4
DB#: 2
Comments: Metabolite_name_"" reference standard
Num Peaks: XX
66 10; 67 1000; 155 560; 156 800; 157 2;
158 14; 159 1; 160 100; 161 2; 167 1;
-------
OR
-----
Name: Metabolite_name
Formula: H2O
MW: 666
ExactMass: 666.266106
CASNO: 11-22-3
DB#: 1
Comment: Metabolite_name reference standard
Num peaks: XX
53 1
54 2
55 5
Name: Metabolite_name_2
Formula: H2O2
MW: 999
ExactMass: 999.266106
CASNO: 22-33-4
DB#: 2
Comment: Metabolite_name_"" reference standard
Num Peaks: XX
66 10
67 1000
155 560
-------
Or combinations of both.
For more details, please see the eRah manual.