Algorithm for Processing Raw Mass Spectrometric Data to Identify and Quantitate Complex Lipid Molecular Species in Mixtures by Data-Dependent Scanning and Fragment Ion Database Searching

摘要: We developed the Lipid Qualitative/Quantitative Analysis (LipidQA) software platform to identify and quantitate complex lipid molecular species in biological mixtures. LipidQA can process raw electronic data files from TSQ-7000 triple stage quadrupole LTQ linear ion trap mass spectrometers Thermo-Finnigan Q-TOF hybrid quadrupole/time-of-flight instrument Waters-Micromass could readily be modified accommodate others. The program processes multiple spectra a few seconds includes deisotoping algorithm that increases accuracy of structural identification quantitation. Identification is achieved by comparing MS2 obtained data-dependent manner library reference lipids we have acquired or constructed established fragmentation rules. current form negative positive mode for glycerophospholipid all major head-group classes.