v1.2.0
Lipid Spectrum Generator v1.2.0
This is the third release of Lipid Spectrum Generator (LSG).
This program is intended to enable the user to generate on-demand (mass)spectral libraries for the identification of lipid species. Lipids are generated with respect to class and fatty acid composition, spectra are then generated with respect to their adducts with the help of a simple script.
Updates:
LSG can now generate fragmentation spectra for five new lipid classes, including three arsenolipid species!
- AsFA (Arseno Fatty acid) [M+H]+
- AsPL (Arsenosugar Phospholipid) [M-H]-, [M+H]+
- AsPC (Arseno Phosphatidylcholine) [M+H]+
- PHEG (Phosphatidyl-O-[N-(2-hydroxyethyl) glycine]) [M-H]-
- PECM (Phosphatidylethanolamine-carboxymethyl) [M-H]-
These fragmentation spectra were based off the following publications:
- https://doi.org/10.1016/j.jpba.2023.115628
- https://doi.org/10.1021/om4011092
- https://doi.org/10.1007/s11745-017-4266-x
- http://dx.doi.org/10.1071/EN14069
- https://doi.org/10.1002/ange.201512031
The 'Generate range of lipids with range of tails' page now permits specifying a degree of fatty acid deuteration.
Various interface improvements on the spectra display page.