1 Webinar Series Objectives • To provide pesticide residue analysts with valuable information on development and optimization of method workflows for the analysis of pesticide residues in food. • To review the latest developments in: • Sample preparation • Targeted and screening techniques using GC-MS/MS and LC-MS/MS • Software advances to help with data interpretation and reporting.
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Chromatography: Part 4 of 4 Pesticide Residue Analysis Webinar Series - Latest Developments & Future Directions in Data Processing & Analysis Software for LC-MS/MS & GC-MS/MS
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1
Webinar Series Objectives
• To provide pesticide residue analysts with valuable information on development and optimization of method workflows for the analysis of pesticide residues in food.
• To review the latest developments in: • Sample preparation • Targeted and screening techniques using GC-MS/MS and LC-MS/MS • Software advances to help with data interpretation and reporting.
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Typical Pesticides Workflow Register for future webinars and to view recordings of past webinars at www.chromatographyonline.com/LCGCwebseminars
1. Sample Prep: March 24th 2. LC-MS Analysis: April 29th
3. GC-MS Analysis: June 17th 4. Data Processing/Analysis: July 15th
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Software and data processing requirements (1)
• Efficient method optimization, instrument system control
• Ability to view analysis progress during a run
• Automated seamless processing of data files to customized reports with minimum analyst intervention.
• Fast accurate detection and integration of peaks
• Range of calibration functions for quantitative calculations
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Software and Data Processing Requirements (II)
• Evaluation of full scan data or product ion spectra data against a library or data base
• Ease of visual assessment of MRM, fullscan or fragmentation data
• Ability to customize reports
• Data export options
• The fast rate of improvements in system control and data processing software make it difficult for analysts to keep updated and thus utilise the full capability of the software
Latest Developments & Future Directions in Data Processing & Analysis Software for LC-MS/MS & GC-MS/MS Katerina Bousova Special Solution Center Europe Dreieich, Germany 15 July 2015
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Index
• Introduction • Acquisition, Method
Development • Analysis Quantitation/
Screening • Reporting • Conclusions
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The Serious Quantitation and Screening Platform
• Easy to use software for all GC and LC/MS quantitation and screening needs
• New for 3.2 • User security/audit trails: Individuals or
domain groups can be given different levels of access to the system and data
• Common confirmations in Quan and Screening workflows: Quantitate the things that you know and screen for suspects in a single method
• Screening to quantitation workflows for efficient method development
• Enhanced custom reports with many of the same formula functions as MS Excel for calculations and conditional formatting
• Intelligent Sequencing now comes standard with TraceFinder 3.2 software
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TraceFinder’s Market Specific Workflows
General Quan General workflows, basic quality control
support, and common standard reports
EFS Environmental specific workflows, QAQC types and reports; Supports
USEPA BFB/DFTPP tune and breakdown criteria
Forensic Toxicology Familiar forensic terminology i.e.
specimen, negative, hydrolysis etc. and a few forensic specific reports
Clinical Research Familiar clinical
terminology such as specimen, negative,
hydrolysis etc. and a few clinical specific reports
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TraceFinder Software Overview Batch Acquisition
Data Review
Report Generation
Routine Workflow
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TraceFinder – Working Modes Acquisition Analysis Method Development
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Making a Batch or Reinject
Create a batch template one time with all of the required QA/QC samples and/or
calibration standards to ensure none of the important requirements are ever
overlooked.
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Or Use Batch Template
The batch template will populate the sample list with all of the
required samples designated in the template. All the users must
then do is enter the sample IDs for the unknown samples, click Next
and then submit. It’s that easy!!
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Submit Samples
Press submit to acquire the samples
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Is Controlled Access Necessary?
When security is activated, access to very specific
areas of TraceFinder can easily be assigned to
specific users.
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Auditing Available as a Standard Feature
Auditing collects detailed information about changes
made within the TraceFinder application including reasons and electronic signatures
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• Allows for use of flagging on sample types to automatically perform batch sequence alterations based on criteria the user has specified in the method.
Intelligent Sequencing
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Compound Database SRM
SRM
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Compound Database “Excel Style” View
Second view is excel style and allows for rapid editing
of multiple compounds.
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Create Method
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Create Method - Select Compounds from CDB Option
1. Select target compounds from CDB 2. Choose the correct instrumental
method 3. Associate a raw data file 4. Define the detection settings, type of
calibration, criteria for QAQC 5. Define reports
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Compound Database HRAM
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Detection Settings
Change in the settings can be easily applied for all peaks in method or all peaks in compound
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Calibration Options
External Internal
Estimated Standard Addition
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Criteria for Quality Assurance and Quality Control
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Easy Data Review
Sample set with flags Compounds
Quantitative peak Confirming ions Ion Overlay Calibration
Sample- or Compound-
Centric
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Data Review – Manual Changes Calibration type can be easily changed during data review
Easy manual re-integration
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Data Review- You Want to See GREEN Everywhere!!
TraceFinder has customizable
flagging system to speed up data
review
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Unfortunately Everything Isn’t Always Perfect
Custom flags highlight data that
needs further attention
When ion ratios are not within the defined
ranges, the sample peak is enclosed with a
red box
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Data Flagging System
• Data Flag Customization gives the laboratory the ability to create meaningful visualization of the rules developed for data review
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View by Compound – A Compound Across all Samples
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Data Review – Ion Overlay
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View by Sample – All Compounds in a Sample
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Multiple Dockable Panels
Data Grid Multiple Peak Display Compound Detail Review
• Allows larger view of the data as illustrated below • Allows usage of multiple monitors
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Select fields to display from the field chooser
Customize Data Review to Increase Productivity
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Screening Method
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TraceFinder Screening Workflow HRAM
Isotope Pattern Match
Possible Contaminant
Orbitrap Data
Library and Fragment Match
AIF Scan
Compound m/z and RT
Identification Confirmed ! Acetamiprid
Target List
m/z 223.0745
Full Scan
Identification and confirmation using m/z, RT, isotope pattern
Full Scan
Identification and confirmation using fragment and library matching
AIF Scan, MS2 Scan
Searches for peaks
DATA FILE PROCESSING METHOD RESULTS
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All Isotopes
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Multi-Isotopes
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Isotope +4
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Fragments
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Library Matching
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Quantitation and Screening in a Single Workflow
Screening
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Relative amounts are clearly indicated in data review as shaded cells and the linked curves are displayed with shading.
Relative Quantitation
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Quantitation and Screening in a Single Workflow
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Data Review Using Grouped Samples
Blank Sample Spike
Compound 1
Compound 2
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Comparative View Review data quickly using sample groups. Samples in groups are in
columns and compounds are in rows. The vertical lines represent the RT and the RT window. The horizontal line represents a
predetermined threshold
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Focused Libraries
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HRAM Libraries
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Extensive List of Standard Reports
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Manual vs. Method Integration
Manual and Method integrations are captured during data review and
saved for ease of reporting and meeting
audit requirements
Manual vs. method integration- TraceFinder captures it all
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Customizable Reporting Template
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New Report Generator for Custom Reports
Excel “like” report generator where new
reports can be created from scratch or by editing
existing reports.
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Conclusions
• TraceFinder software is designed for routine, high throughput GCMS/MS, LCMS/MS and HRAM qualitative and quantitative workflows.
• TraceFinder software provides the tools necessary to maximize productivity with quick method development, efficient data review and custom reporting all in one software package.
• Security and auditing features assist with meeting regulatory requirements.
• TraceFinder software spans across LC-MS and GC-MS Thermo Scientific instrumentation providing a universal software platform.
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www.Mytracefinder.com
Categorized Blog post
Videos of functionality
Three ways to ask for help
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Thermo Scientific Food and Environmental Communities: Resources • View application notes, on-demand webinars, product information, and
many more resources on our Pesticides and Food Communities Libraries: www.thermoscientific.com/pesticides www.thermoscientific.com/foodandbeverage