LIPID MAPS mass spectrometry combinatorial expansion package
GP_expand.php - Generate a combinatorial dataset for Glycerophospholipids (GP)
php GP_expand.php [none|chains] [ion type] [Minimum carbons in chain] [Maximum carbons in chain] [Maximum ratio of carbons in chain to double bonds]
Generate a tabular output of glycerophospholipid species containing the species abbreviation, nominal mass, exact mass (or m/z if charged), molecular formula, ion type (if specified) by a combinatorial expansion of a user-specified range of chain lengths and chain-length-to-double-bond restrictions. The output is printed to standard output (screen) but may conveniently be saved to a tab-delimited file (e.g. "php GP_expand.php > GP_output.txt")
Glycerophospholipids with the following headgroups are enumerated: PA, PC, PS, PE, PI, PIP (phosphatidylinositol phosphate), PG.
There are 5 optional command-line arguments:[none|chains]: Default:none [ion type]: Default:neutral (uncharged) [Minimum carbons in chain]: Default:10 [Maximum carbons in chain]: Default:34 [Maximum ratio of carbons in chain to double bonds]: Default:3.5
1st argument: Display individual chains
Options: none | chains
Specifying "chains" outputs the species abbreviation in a format showing each chain (e.g. PA(16:0/18:1) and additional columns for each chain (e.g 16:0 and 18:1)
Specifying an ion-type (other than neutral) adjusts the nominal m/z, exact m/z and molecular formula for each species.
Values of 3.5 and above will preclude the presence of species with unrealistically large numbers of double bonds from a biosynthetic standpoint.
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