routine discovery metabolomics workflows on x500r qtof system
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Routine Discovery Metabolomics Workflows on X500R QTOF System
For Research Use Only. Not for use in diagnostic procedures. RUO-MKT-11-4829-A
2 © 2016 AB Sciex
What’s New? – Everything!
SCIEX X500R QTOF System powered by SCIEX OS software
SCIEX ExionLC™ AC System SCIEX OS software
SCIEX X500R QTOF System
3 © 2016 AB Sciex
Introducing the SCIEX OS Software
Single Software Platform for MS Control, Data Processing and Reporting
4 © 2016 AB Sciex
Routine Metabolomics with the X500R
For Metabolomics researchers seeking to identify and quantify large numbers of metabolites on a routine basis, the X500R QTOF is the only accurate mass system which offers simplicity and robustness in a true benchtop instrument, with streamlined processing to deliver accurate and reproducible results — fast.
KEY BENEFITS1. Simplified operation with new interface and workflow setup powered by SCIEX OS allowing
minimal MS expertise2. Get to actionable results quickly with user-friendly processing software and libraries3. Maximize your lab’s efficiency using a robust and integrated system with automated calibration
and a benchtop footprint
5 © 2016 AB Sciex
Discovery
Global Untargeted Screening• 1000’s of features in 10’s of samples
• Differentiate and Identify
• MarkerViewTM 1.3 and SCIEX OS Software
Global Targeted Screening• Profile over 500 known metabolites in 10’s of samples
• Identify and Quantitate
• Library screening in SCIEX OS Software
# Samples# Putative biomarkers
SCIEX X500R Metabolomics Workflow Positioning
6 © 2016 AB Sciex
Untargeted Screening: Acquisition, Processing and Results
Bench Top QTOF
Routine Use
Single Injection Workflow
IDA/SWATH®Sample Injection
X500R System
T-tests, PCA analysis, etc.
Statistical Analysis
Cross Sample Comparison
MarkerViewTM Software
Analyte Quantitation
SCIEX OS Metabolite ID using Formula Finder & ChemSpider DB
Metabolite Identification & Confirmation
SCIEX OS Software
Metabolite Identification &
Quantitation
7 © 2016 AB Sciex
SCIEX OS Data Processing – Untargeted Screening
Using MarkerView™ Software 1.3
ControlsHealthy
Diseased
QC
8 © 2016 AB Sciex
SCIEX OS Data Processing – Untargeted Screening
Using MarkerView™ Software 1.3
• Save mz-RT ion pairs as a MarkerView Interest List and copy paste into Sciex OS Analytics
Healthy
Diseased
9 © 2016 AB Sciex
SCIEX OS Data Processing – Untargeted Screening
Using Formula Finder and ChemSpider DB Searching
MarkerViewInterest
List
XIC MS1 MS2Integration Parameters
Data Review
10 © 2016 AB Sciex
SCIEX OS Data Processing – Untargeted Screening
Using Formula Finder and ChemSpider DB Searching
MS2 Match to Database MS2
Chemical Structure Matches
Structural Information
Experimental & Theoretical
Fragment Match
11 © 2016 AB Sciex
Targeted Screening: Acquisition, Processing and Results
Bench Top QTOF
Routine Use
Single Injection Workflow
IDA/SWATH®Sample Injection
X500R System
Metabolite Extraction /
Confirmation
SCIEX OS Software
Analyte Quantitation
SCIEX OS Targeted Data Extraction using a Library and Quantitation
Metabolite Identification & Quantitation
T-tests, PCA analysis, etc.
Statistical Analysis
Cross Sample Comparison
MarkerViewTM Software
12 © 2016 AB Sciex
SCIEX OS Data Processing – Analytics
Using Accurate Mass Metabolite Spectral Library (AMMSL)
Data ReviewMetabolites Metabolite
Confidence
Integration Parameters MS1XIC
MS2
Library Score
13 © 2016 AB Sciex
SCIEX OS SWATH® Acquisition Data Processing
• SWATH Acquisition allows quantitation for metabolites - key for complex samples
Extract & Report MS/MS Peak Areas Automatically
14 © 2016 AB Sciex
SCIEX OS Data Processing
Review SWATH® Acquisition Data
241 fragment
158 fragment
10Da 25Da 50Da
Fructose bisphosphate
15 © 2016 AB Sciex
MRMHR Workflow with Time Scheduling
Input Q1 and Q3 masses and the retention time
New Look and Feel of MRMHR on X500R System
Using only Precursor Ion:
Using Precursor-Fragment Ion & RT:
16 © 2016 AB Sciex
Trademarks/Licensing
AB Sciex is doing business as SCIEX.
For Research Use Only. Not for use in diagnostic procedures.
© 2016 AB Sciex. The trademarks mentioned herein are the property of AB Sciex Pte. Ltd. or their respective owners. AB SCIEX™ is being used under license.
For Research Use Only. Not for use in diagnostic procedures. RUO-MKT-11-4829-A
