MetFrag
In silico fragmentation for computer assisted identification of metabolite mass spectra
MetFrag
MzAnnotate Viewer
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Database Settings
Database:
This is the database which is used for the retrieval of the compounds: KEGG - only a few structures, but probably very fast Pubchem, Chemspider - Many hits, may take a long time to finish
KEGG
PubChem
ChemSpider
Local SDF
Neutral exact mass:
The calculated mass. This value is used for the database search if no molecular formula is given.
Search PPM:
This is the allowed variation if the exact mass is used for the database search. E.g.: 10
Molecular formula:
This value is used for the database search if a molecular formula is given.
Only biological compounds:
Only use compounds which only consist of C,H,O,N,P and S In addition do not use any compounds which only have C and H atoms.
Limit # of structures:
The processing stops when the given number of structures is reached.
Database ID's:
If this ID is given only those particular compounds are tested! E.g. Comma separated list of database identifiers: C00509,C06561 Choose the corresponding database!!!
MetFrag Settings
Mode:
Positive or negative mode are implemented.
[M+H]
[M-H]
[M]
Charge:
Positive or negative can be used with the 3 different modes: e.g. you measured a [M+H]+ spectrum then you choose '[M+H]' and charge '+'.
pos.
neg.
Mzabs (e.g. 0.01):
This is the allowed variation for the fragments when they are matched with the peaks. Mzabs and mzppm are used together.
Mzppm (e.g. 10):
This is the allowed variation for the fragments when they are matched with the peaks. Mzabs and mzppm are used together.
Parent ion:
This can be used to calculate the neutral exact mass of the parent ion. Enter the mass of the parent ion and the adduct measured. By pressing calculate button the neutral exact mass on the left is updated with the corresponding value!
Neutral
M+
[M+H]+
[M+NH4]+
[M+Na]+
[M+K]+
M-
[M-H]-
[M+Cl]-
[M+HCOO]-
[M+CH3COO]-
Peaks:
Each peak and its intensity (separated by space/tab) one line: [m/z] [intensity] e.g.: 119.051 467.616
119.051 467.616 123.044 370.662 147.044 6078.145 153.019 10000.0 179.036 141.192 189.058 176.358 273.076 10000.000 274.083 318.003
View spectrum
Debug Peaks
Fragment download
SDF file
XLS file
Log
Fragments
Feedback
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Comment
Permission to store the peaklist and settings together with your comment (required)
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