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Page 1: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

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

Page 2: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

SimLipid®: Supporting Agilent's Lipidomics Solutions

Page 3: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

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

Page 4: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

Comprehensive Database of lipid structures and fragment ions

Page 5: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

SimLipid® DB: You Can Customize

Page 6: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

Table of Prototype Fragment Ions

Page 7: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

Table of Prototype Fragment Ions – PC Class

Page 8: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

Table of Prototype Fragment Ions- PA Class

Page 9: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

Table of Prototype Fragment Ions- PG Class

Page 10: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

Table of Prototype Fragment Ions- PI Class

Page 11: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

Table of Prototype Fragment Ions- PE Class

Page 12: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

Validation of SimLipid results using standard MS/MS spectra from LIPIDMAPS

Page 13: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

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

Page 14: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

SimLipid MS/MS Search Result

Page 15: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

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.

Page 16: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

SimLipid Report: Spectrum List Annotated with Fragment Structures

Page 17: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

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

Page 18: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

MS/MS Search result

Page 19: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

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

Page 20: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

SimLipid Report: Spectrum List Annotated with Fragment Structures

Page 21: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

Scalable LC-MS, and MS/MS lipid templates

Page 22: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

SimLipid Enterprise Edition: Web Server

Page 23: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

Multiple Users with Varying Rights

Page 24: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

Create Multiple Databases

Page 25: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

Add Lipids to New/Existing DB

Page 26: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

Browse Lipids

Page 27: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

Store Lipid Structures Along with Retention Times

Page 28: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

Automation for Rapid identification of lipids using MS/MS data

Page 29: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

Load Data From CEF Files in Batch

Page 30: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

HTP Lipid Search: Use RT Tolerance

Page 31: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

HTP Lipid Search: Use Lipid Templates

Page 32: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

Check Status and Load Results

Page 33: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

Identified Lipid

Page 34: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

Export Results into CEF Files

Page 35: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

Export Results into HTML/CSV/MS Excel Files

Page 36: Automation for rapid identification of lipids using LC …...SimLipid® Automation for rapid identification of lipids using LC-MS and MS/MS data Presented by Sanjib N. Meitei, PhD,

Thank You!Thank You!