Automated Software for Improved Results in Triple Quadrupole GC-MS Pesticide Analysis

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Information about Automated Software for Improved Results in Triple Quadrupole GC-MS...
Technology

Published on March 10, 2014

Author: Chrom_Solutions

Source: slideshare.net

Description

Key Learning Objectives

- Learn how the use of automated software can make SRM development faster and more highly optimized.
- Learn how the use of a compound data store can further simplify method creation.
- Learn how the use of retention time-based SRM acquisition can increase MS/MS sensitivity and make method maintenance easier.

Event Overview:

In recent years, GC-triple quadrupole mass spectrometry has increased in popularity due to its ability to offer lower detection limits in complex matrices, simplified sample prep requirements, and faster analysis times. Of course, new instrument technology presents the need for the acquiring of new skills to harness the advantages offered by its adoption into current workflows.

In this webinar, a strategy for addressing both of these challenges is discussed in the context of new software designed to automate common method development and method maintenance tasks. Also, in addition to making the triple quadrupole easier to use, this strategy can increase sensitivity of the analysis, which will be demonstrated using a complex SRM pesticide method as an example.

For more information: www.thermoscientific.com/tsq8000

1 The world leader in serving science Using Automated Software for Improved Results in GC Triple Quadrupole MS Pesticide Analysis Jason Cole and Paul Silcock Thermo Fisher Scientific

2 Triple Quadrupole GC-MS/MS Fast becoming an essential tool in high-throughput, routine laboratories • Especially true for laboratories performing pesticides analysis in food • Becoming more so in environmental analysis • Mainly driven by the selectivity advantages of MS/MS

3 http://books.google.com/ngrams 5.2 million books: ~4% of all books ever published

4

5 GC-MS/MS – What’s So Special? • Low detection limits • Optimized sample preparation • Consolidated analytical methods • Faster, automated data processing ...it’s a high selectivity technique...

6 Selectivity in a Method McLafferty circa. 1980

7 Method Performance Requirement • Target compounds • Matrices • Sensitivity Method performance requirement

8 First - Sample Prep.. Step1–extraction Step2-cleanup(1st) Step3-cleanup(2nd) Method performance requirement

9 ...then Instrument Detection... Step1–extraction Step2-cleanup(1st) Step3-cleanup(2nd) Step4-GC-MSdetection(singlequadSIM) Total method selectivity Method performance requirement

10 ...What about GC-MS/MS?... Step1–extraction Step2-cleanup(1st) Step3-cleanup(2nd) Total method selectivity Step4-GC-MS/MSdetection(TriplequadSRM) Method performance requirement

11 ...Use GC-MS/MS to Reduce Clean-Up... Step1–extraction Total method selectivity Step2-GC-MS/MSdetection(TriplequadSRM) Method performance requirement

12 ...Use GC-MS/MS to Consolidate Methods... Step1–extraction Total method selectivity Step2-GC-MS/MSdetection(TriplequadSRM) Method 1 performance requirement Method 2 performance requirement Method 3 performance requirement

13 ...Use GC-MS/MS to Consolidate Methods... Step1–extraction Total method selectivity Step2-GC-MS/MSdetection(TriplequadSRM) Consolidated multi-residue method

14 ...so GC-MS/MS is Special as it Delivers... High Selectivity • Possibility to reduce selectivity in sample preparation • Reduced sample prep steps create a more generic sample prep method – more compounds & matrices • Consolidated GC-MS methods due to high performance – buffer against requirements • Compressed chromatography possible • Easy peak evaluation – auto-integrators

15 ...and often in Pesticides Analysis Leads to... High Selectivity • Possibility to reduce selectivity in sample preparation • Reduced sample prep steps create a more generic sample prep method – more compounds & matrices • Consolidated GC-MS methods due to high performance – buffer against requirements • Compressed chromatography possible • Easy peak evaluation – auto-integrators

16 Why are we here today? Discussion of the practical issues that arise in the lab due to the extra capability GC-MS/MS brings and nature of the technique • Most people working with this instrumentation are looking for ways to easily create, optimize and manage in routine large multi-residue GC-MS/MS methods • Also, improve analytical performance in pesticides analysis

17 Practical Issues? The power of the technique is great, but... • We are consolidating more and more compounds into a single method • We are having to develop 100s of Selected Reaction Monitoring (SRM) transitions • We are having to maintain and manage large, high performance methods – in routine! • All this, in a variety of complex matrices

18 What’s Really Needed... To really benefit from the productivity advantages of these multi-residue methodologies, we need to: • Create complex methods - independent of where we begin • Manage all the complex information associated with large complex methods • Maintain these methods in routine • Ensure we are not creating a new bottleneck!

19 Demonstrate how we can use automated software • Integrated into the set-up and operation of the GC- MS/MS system • Remove the pain (and avoid the bottleneck) • Method creation • Method optimization • Method management • Method maintenance • For improved results (and productivity) in pesticide analysis

20 Enabling Technology “To make the productivity advantages of high performance GC-MS/MS easy to achieve and available routinely; especially for high-throughput laboratories.”

21

22 Anatomy of a Multi-Residue Pesticide Method Peaks! • Lots of them, too • Multiple ions (SRM transitions) • Multiple co-elutions • Not much “clear baseline” • Diverse chemistries • Also chemistry similarities • Large difference in response factors • Different LOD requirements • Different interference (matrix) pressures • COMPLEXITY!!

23 Complexity in Developing Multi-Residue MRM Methods 15. Run sequence 16. Examine each data compounds product ion spectrum in each run for each collision energy. 17. (Re-inject for any missed compounds) 18. Recording of best SRM transitions 19. Create MRM method to optimize collision energies 20. Create a pilot method(s) – to test selectivity of transitions in target matrices. 21. Choose final transitions 22. Segment method 23. Calculate appropriate dwell times (depending of number of overlapping transitions) 24. Test final method in matrix. 25. Check for “chopped” or missed peaks 26. Re-adjust method as necessary 1. List compounds (350 pesticides) 2. Arrange standard solutions into vial (s) 3. Set-up GC method 4. Run a full-scan 5. Examine data files to find compounds (extracting ions or using libraries) 6. Record retention times 7. Select and record appropriate pre-cursor ions 8. Create product ion scan methods 9. Segment these methods into windows based on chromatogram 10. Calculate appropriate scan times for good daughter ion experiments 11. Re-segment based on (10) 12. Set-up these methods for all collision energies to see progressive fragmentation 13. Decide on number of injections 14. Set-up sequence list

24 Instrument & Data Processing Method Maintenance • GC-MS/MS systems in routine pesticide analysis face high volumes of samples with high matrix load • Cumulative deterioration of the GC column performance • Backflushing set-up can help to mitigate • Inevitably compound retention times drift and or GC columns need to be cut or replaced • Need to locate compounds, update acquisition windows & update RT in data processing method • Very laborious & time consuming- worse with a large method!

25 Demonstrate how we can use automated software • Integrated into the set-up and operation of the GC- MS/MS system • Remove the pain (and avoid the bottleneck) • Method creation • Method optimization • Method management • Method maintenance • For improved results (and productivity) in pesticide analysis

26 Software Overview Automated SRM Development Timed-SRM Instrument Method Batch Acquisition, Data Review, and reporting software

27 Complexity in Developing Multi-Residue MRM Methods 15. Run sequence 16. Examine each data compounds product ion spectrum in each run for each collision energy. 17. (Re-inject for any missed compounds) 18. Initial selection of best SRM transitions 19. Create a pilot method(s) – to test selectivity of transitions in target matrices. 20. Choose final transitions 21. Segment method 22. Calculate appropriate dwell times (depending of number of overlapping transitions) 23. Test final method in matrix. 24. Check for “chopped” or missed peaks 25. Re-adjust method as necessary 1. List compounds (350 pesticides) 2. Arrange standard solutions into vial (s) 3. Set-up GC method 4. Run a full-scan 5. Examine data files to find compounds (extracting ions or using libraries) 6. Record retention times 7. Select and record appropriate pre-cursor ions 8. Create product ion scan methods 9. Segment these methods into windows based on chromatogram 10. Calculate appropriate scans times for good daughter ion experiments 11. Re-segment based on (9) 12. Set-up these methods for all collision energies to see progressive fragmentation 13. Decide on number of injections 14. Set-up sequence list

28 Surely, we have these pesticide transitions already!?

29 Surely, we have these pesticide transitions already!? Of course!

30 Thermo Scientific TraceFinder Compound Data Store

31 Compound-Based Method Creation Selecting your compounds from CDS… and processing methods populates synced acquisition…

32 Thoughts on Fishing and Triple Quadrupoles "Give a man a fish; feed him for a day. Teach a man to fish; feed him for a lifetime“ Lao Tzu circa. 5th Century BC

33 Thoughts on Fishing and Triple Quadrupoles "Give a man a fish; feed him for a day. Teach a man to fish; feed him for a lifetime“ Lao Tzu circa. 5th Century BC

34 AutoSRM Overview 1) Precursor ion selection 2) Product ion selection 3) Collision energy optimization SRMCreationWorkflow

35 Step 1 – Pick Your Precursor Ions

36 Step 1 – Pick Your Precursor Ions

37 Step 1 – Pick Your Precursor Ions

38 Step 2 – Pick Your Product Ions

39 Step 2 – Pick Your Product Ions

40 Step 3 – Optimize Your Transitions

41 Step 3 – Optimize Your Transitions

42 AutoSRM Use Case • Created and optimized > 250 transitions for > 80 compounds • Minimal user interaction over 24 hours

43 Export from AutoSRM to Instrument Method

44 Timed-SRM Method Overview

45 Timed-SRM Method Overview Acquisition windows centered around retention time

46 Timed-SRM Method Overview Acquisition windows allowed to overlap

47 Timed-SRM Advantages Segmented SRM Timed SRM

48 Timed-SRM Advantages Acquisition Windows Segmented SRM Timed SRM

49 Timed-SRM Advantages • Removes wasted dwell time • Allow higher overall dwell times • Leads to higher sensitivity Wasted Dwell Time

50 Timed-SRM Advantages • Peaks centered in acquisition window • No peak elutes near acquisition break • Allows for retention time shift (e.g. due to heavy matrix)

51 Thermo Scientific TSQ 8000 GC-MS/MS Timed-SRM Case Study • Previous method: Segmented SIM acquisition on single quad • Required five injections for full list of pesticides • Needed to analyze more pesticides (350 total), but current methodology took too long • Wanted to consolidate to a single injection

52 • Segmented SRM • Closest compound to segment break: 5 seconds • Average number of simultaneous transitions: 55 • Timed SRM • Closest compound to segment break: 15 seconds • Average number of simultaneous transitions: 15 (4X higher dwell times) TSQ™ 8000 GC-MS/MS Timed-SRM Case Study

53 TSQ 8000 GC-MS/MS Timed-SRM Case Study Tea Analysis: 4 pg on-column Terbacil Alachlor Tolylfluanid Pyridaben

54 Export from Instrument Method to TraceFinder™ Software

55 TraceFinder Software Overview Batch Creation Data Review Report Generation Routine Workflow

56 Instrument & Data Processing Method Maintenance • GC-MS/MS systems in routine pesticide analysis face high volumes of samples with high matrix load • Cumulative deterioration of the GC column performance • Backflushing set-up can help to mitigate • Inevitably compound retention times drift and or GC columns need to be cut or replaced • Need to locate compounds, update acquisition windows & update RT in data processing method • Very laborious & time consuming- worse with a large method!

57 TraceFinder Software Method Sync • Links TraceFinder Software Method with instrument method • Enables • Compound based acquisition setup • Automated update of acquisition windows

58 Method Sync – Automated RT Update Updating retention times in data review…

59 Method Sync – Automated RT Update …updates both TraceFinder Software Method and Timed-SRM Method

60 Summary We can use integrated and automated software • Easily adopt large multi- residue methods • Remove the pain (and avoid bottlenecks) • Method creation • Method optimization • Method management • Method maintenance • To create improved results (and productivity) in routine pesticide analysis

61 Thank You for Your Attention! Questions? Stay connected with us Twitter @ChromSolutions Chromatography Solutions Blog http://chromblog.thermoscientific.com/blog YouTube http://www.youtube.com/ChromSolutions Facebook http://www.facebook.com/Chromatography Solutions Pinterest http://pinterest.com/chromsolutions/

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