The Lipid DDA Simulator is a proof-of-concept computational tool for in-silico simulation of lipidomics data-dependent acquisition on the Q-Exactive HF. The simulation descriptively models ion flux, ion transmission, quadrupole isolation, fragmentation efficiency, and spectral noise under various method parameter combinations and predicts the likely number of lipid identifications for a given experiment. The software couples the in-silico model to a modified genetic algorithm to efficiently explore the method parameter space for new sample types and return near-optimal method parameter sets.
- Simulates ion flux generated by RPLC-ESI of complex lipid extracts
- Models quadrupole transmission and isolation of precursor populations
- Predicts MS/MS fragmentation efficiency and spectral noise
- Models the effect of varying method parameters on lipid identification
- Incorporates a genetic algorithm to optimize method parameters for optimal lipid analysis
Written in Java, the Lipid DDA Simulator accepts .mzXML files and chromatographic peak tables from Compound Discoverer.
Java: https://java.com/en/download/
Proteowizard MS/MS file converter: http://proteowizard.sourceforge.net/
Compound Discoverer: https://www.thermofisher.com/order/catalog/product/OPTON-30783
To install this program, ensure you have installed the most recent version of 64-bit Java and then download here
Note: If the text in the program window appears too large on a Windows 10 OS, perform the following steps:
- Find installed java.exe.
- Right click and select "Properties"
- Navigate to the "Compatibility" tab
- Select "Override high DPI scaling behavior"
- Choose Scaling performed by System.
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