Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid...
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SimLipidSimLipid®®
Automation for rapid identification of Automation for rapid identification of lipids using LC-MS and MS/MS datalipids using LC-MS and MS/MS data
Presented by Presented by
Sanjib N. Meitei, PhD, Sanjib N. Meitei, PhD,
Chief Scientific Officer, PREMIER BiosoftChief Scientific Officer, PREMIER Biosoft
SimLipid®: Supporting Agilent's Lipidomics Solutions
Agilent's Lipidomics Work-Flow
LC-MS Data File (*.d)
MassHunter Qual
MassHunter Output (*.cef)(compound exchange file)
MPPStatistics; Pathway Analysis
Batch Analysis DA Reprocessor
Find by Formula(FbF)
RecursiveAnalysis
Database Search(Metlin)
Molecular FeatureExtractor (MFE)
SimLipid
MPP cef outputSimLipid
Comprehensive Database of lipid structures and fragment ions
SimLipid® DB: You Can Customize
Table of Prototype Fragment Ions
Table of Prototype Fragment Ions – PC Class
Table of Prototype Fragment Ions- PA Class
Table of Prototype Fragment Ions- PG Class
Table of Prototype Fragment Ions- PI Class
Table of Prototype Fragment Ions- PE Class
Validation of SimLipid results using standard MS/MS spectra from LIPIDMAPS
MS/MS data of PC(O-16:0/20:3(8Z,11Z,14Z)) from LIPIDMAPS standard
http://www.lipidmaps.org/data/standards/fetch_gif_mult.php?MASS=804&LM_ID=LMGP01020053&TRACK_ID=229
SimLipid MS/MS Search Result
Annotated Spectrum
MS/MS spectra of PC(O-16:0/20:3(8Z,11Z,14Z)) (A). SimLipid labels the peaks with matched fragment ion names (relative intensity is used), and (B) MS/MS spectrum from LIPIDMAPS.
SimLipid Report: Spectrum List Annotated with Fragment Structures
MS/MS Data of PE(12:0/13:0) from LIPIDMAPS standards
http://www.lipidmaps.org/data/standards/fetch_gif_mult.phpMASS=804&LM_ID=LMGP01020053&TRACK_ID=229
MS/MS Search result
Annotated Spectrum
MS/MS spectra of PE(12:0/13:0) (A). SimLipid labels the peaks with matched fragment ion names (relative intensity is used), and (B) MS/MS spectrum from LIPIDMAPS
SimLipid Report: Spectrum List Annotated with Fragment Structures
Scalable LC-MS, and MS/MS lipid templates
SimLipid Enterprise Edition: Web Server
Multiple Users with Varying Rights
Create Multiple Databases
Add Lipids to New/Existing DB
Browse Lipids
Store Lipid Structures Along with Retention Times
Automation for Rapid identification of lipids using MS/MS data
Load Data From CEF Files in Batch
HTP Lipid Search: Use RT Tolerance
HTP Lipid Search: Use Lipid Templates
Check Status and Load Results
Identified Lipid
Export Results into CEF Files
Export Results into HTML/CSV/MS Excel Files
Thank You!Thank You!