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!