Example MS1 data set for id functions in ESI+
Calculate formula and mass of LPI
Calculate formula and mass of LysoPC
Calculate formula and mass of LPE
Calculate formula and mass of TG
Calculate formula and mass of LysoPS
Calculate formula and mass of MG
Adducts table
Example MS2 data set for id functions in ESI+ (high energy)
Total number of carbons and double bounds
Check intensity rules
Calculate formula and mass of CL
Calculate formula and mass of carnitines
Calculate formula and mass of hydroxi fatty acids
Calculate formula and mass of LPA
Calculate formula and mass of PA
Check intensity rules
Calculate formula and mass of cholesterol esthers
Cross the original MS1 peaklist with the annotation results
Cross different candidates tables to remove false positives.
ceramides database
calculate coelution score between two peaks
Coeluting fragments extraction
Combine chain fragments that could belong to the same precursor.
Calculate formula and mass of PC
Cardiolipins database
Calculate formula and mass of PIP3
Calculate formula and mass of PIP2
FAHFAs database
FAs database
Ceramides (Cer) annotation for ESI+
Presence or absence of an mz value withing a vector of mz values
CEs database
Lysophosphoethanolamines (LPE) annotation for ESI-
Bile Acids (BA) annotation for ESI-
HFAs database
Lysophosphoethanolamines (LPE) annotation for ESI+
Phosphoserines (PS) annotation for ESI-
Calculate formula and mass of ceramides
Search of lipid candidates of a certain class.
FAHFA annotation for ESI-
Sphyngomyelines (SM) annotation for ESI+
Fatty Acids (FA) annotation for ESI-
Sphingoid bases phosphate (SphP) annotation for ESI-
Triacylglycerols (TG) annotation for ESI+
Calculate formula and mass of ceramides phosphate
Calculate formula and mass of PS
Diacylglycerols (DG) annotation for ESI+
Calculate formula and mass of sphingomyelines
Lysophosphoserines (LPS) annotation for ESI-
Sphingoid bases phosphate (SphP) annotation for ESI+
Monoacylglycerol (MG) annotation for ESI+
Example MS1 data set for id functions in ESI-
Phosphocholines (PC) annotation for ESI+
LPIs database
Join fragments information when several peaks of the same fragment are
coeluting with a unique candidate
LPSs database
Search of chain specific fragments
Phosphoethanolamines (PE) annotation for ESI-
PSs database
LPEs database
Calculate formula and mass of FAHFA
Calculate formula and mass of glucoceramides
mz match withing a vector of mz values
Search of class fragments to confirm the lipid class.
Calculate formula and mass of PE
Creation of a database for Carnitines, CE, FA, HFA, LPL, MG, sphingoid
bases and sphingoid bases phosphate.
LPGs database
Calculate formula and mass of PG
load LipidMS default data bases
Bile acids conjugates database
SMs database
Target isotopes search
Sphingoid bases phosphate database
Bile acids database
Example MS2 data set for id functions in ESI+ (low energy)
Neutral losses db for sphingoid bases. It is employed by idCerneg function.
Creation of a database for Cer, CerP, GlcCer and SM
Example MS2 data set for id functions in ESI- (high energy)
Carnitines database
Creation of a database for C.
Process mzXML files: peakpicking and deisotoping
Calculate formula and mass of DG
Calculate formula and mass of fatty acids
Calculate formula and mass of PI
DGs database
Calculate formula and mass of PIP
Difference between two carbon:bounds structures
Creation of a database for TG.
Creation of a database for FAHFA, DG and PL.
Get formula and neutral mass for annotated compounds
Obtain an inclusion list from the annotation results
Carnitine annotation for ESI+
Lysophosphoglycerols (LPG) annotation for ESI-
Lysophosphoinositols (LPI) annotation for ESI-
Ceramides (Cer) annotation for ESI-
Lipids annotation for ESI-
Phosphocholines (PC) annotation for ESI-
LPAs database
Calculate formula and mass of sphingoid bases
LPCs database
Calculate formula and mass of sphingoid phosphate bases
Confidence Annotation Levels
Phosphoinositols (PI) annotation for ESI-
Lipids annotation for ESI+
Customizable lipid DBs creator
PCs database
Convert peaklist from envipick to a xcmxSet to remove isotopes
MGs database
Check matches between chains composition and precursor structures
PEs database
Sphingoid bases database
Separate .mzXML files by CE
Find candidate precursor from fullMS function
TGs database
Search for fragments of interest withing a list of coeluting fragments
Calculate total number of carbons and double bounds of lipid chains
Cholesterol Esthers (CE) annotation for ESI+
Cardiolipines (CL) annotation for ESI-
Lysophosphocholines (LPC) annotation for ESI-
Lysophosphocholines (LPC) annotation for ESI+
Phosphoethanolamines (PE) annotation for ESI+
Phosphoglycerols (PG) annotation for ESI-
Sphingoid bases (Sph) annotation for ESI-
Sphingoid bases (Sph) annotation for ESI-
Prepare output for LipidMS annotation functions
PAs database
PGs database
PIs database
Example MS2 data set for id functions in ESI- (low energy)
Calculate formula and mass of LPG