This tool will query multiple public repositories such as PRI-MetExp or http://webs2.kazusa.or.jp/mfsearcher for elemental compositions from accurate mass values detected by high-resolution mass spectrometers.
It will take the input file and for each record it will query the molecular mass in the selected repository. If one or more compounds are found in the repository then extra information regarding (mass based)matching elemental composition formulas is added to the output file.
The output file is thus the input file enriched with information about related items found in the selected repository.
Notes
The input file can be any tabular file, as long as it contains a column for the molecular mass.
Services that can be queried
Database | Description |
PRI-MetExp | LC-MS and GC-MS data from experiments from the metabolomics group at Plant Research International. NB: restricted access to employees with access key. |
ExactMassDB | A database of possible elemental compositions consits of C: 100, H: 200, O: 50, N: 10, P: 10, and S: 10, that satisfy the Senior and the Lewis valence rules. (via /mfsearcher/exmassdb/) |
ExactMassDB-HR2 | HR2, which is one of the fastest tools for calculation of elemental compositions, filters some elemental compositions according to the Seven Golden Rules (Kind and Fiehn, 2007). The ExactMassDB-HR2 database returns the same result as does HR2 with the same atom kind and number condition as that used in construction of the ExactMassDB. (via /mfsearcher/exmassdb-hr2/) |
Pep1000 | A database of possible linear polypeptides that are constructed with 20 kinds of amino acids and having molecular weights smaller than 1000. (via /mfsearcher/pep1000/) |
KEGG | Re-calculated compound data from KEGG. Weekly updated. (via /mfsearcher/kegg/) |
KNApSAcK | Re-calculated compound data from KNApSAcK. (via /mfsearcher/knapsack/) |
Flavonoid Viewer | Re-calculated compound data from Flavonoid Viewer . (via /mfsearcher/flavonoidviewer/ |
LipidMAPS | Re-calculated compound data from LIPID MAPS. (via /mfsearcher/lipidmaps/) |
HMDB | Re-calculated compound data from Human Metabolome Database (HMDB) Version 3.5. (via /mfsearcher/hmdb/) |
PubChem | Re-calculated compound data from PubChem. Monthly updated. (via /mfsearcher/pubchem/) |
Sources for table above: PRI-MetExp and http://webs2.kazusa.or.jp/mfsearcher