triple quadrupole gc-ms hardware and software...

Triple Quadrupole GC-MS Hardware and Software enhancements tailored for productivity

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Outline

• Tough challenges of today’s routine Lab• What drives MS/MS today?

• GCMS/MS in a nutshell• Introducing the TSQ8000 triple Quadrupole MS• Designed for Productivity

• Performance, Robustness and • Designed for Simplicity

• Auto-SRM• T-SRM• Methodsync

• Conclusions

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Routine laboratories face tough challenges

•High sample loads/short deadlines

•Keeping sample analysis costs down with more and more challenging LODs and matrices

•Integrating and maintaining new methods and technologies into production workflows to remain competitive

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What drives GC-MS/MS today?

• Reduction of sample prep step• HIgher matrix complexity

• Increased sample throughput• Shorter runs• Identification of larger number of

analytes in single run

What does this lead to?

• Higher resolution• Higher sensitivity• Higher stability

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16.83 16.9316.24

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15.70 19.9115.10 20.0613.79 21.2214.6312.3624.49 24.9123.8322.01 22.22

13.43 23.1925.32 27.6126.11

27.74 29.35 30.17

18.26

16.49

17.40 19.1416.17 21.0519.7812.57 14.95 23.7321.78 24.89 29.9725.3122.6814.32 26.15 27.54 28.49RT: 17.21SN: 132RMS

RT: 17.54SN: 11RMS

Food SafetyAnabolic steroids in „meat production“

Full Scan

Single Quad SIM

Triple Quad MRM

?

!!

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GCMS/MS in a nutshell

Purpose of SRM: Quantitation on a single product ion, no spectrum

Q1 on precursor ionm/z 272

Q3 on product ionSRM on m/z 237

“Monitor a Transition”from Precursor in Q1 to Product Ion in Q3

Argon Collision Gas

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What is resolution?

Q1Q2

Q3

371

371

0.7 Da (FWHM)

1 Da or higher

(FWHM)

Q1

Q3

Pesticide?

Matrix?

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16.49

17.40 19.1416.17 21.0519.7812.57 14.9514.32RT: 17.21

Mass selection interval 370.5 – 371.5 amu or wider

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Q1Q2

Q3

371

371

0.7 Da (FWHM)

0.7 Da (FWHM)

Q1

Q3

Pesticide?

Matrix?

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RT: 17.21SN: 132RMS

RT: 17.54SN: 11RMS

371.4Mass selection interval 370.7 – 371.3 amu

What is resolution?

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Mass resolution - FWHM of 0.4, 0.7, 1.5 and 2.5 Da

An example: 163 as one of precursor ions for cyfluthrin and cypermethrim, 162 or 164 as interference ions

160 165 170m/z

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163

165

167

164

166

163

165

167

163

165

164

164

165

164

165

164

164

0.4 Da

0.7 Da

1.5 Da

2.5 Da

162

163

162

163

162

162

RT: 12.434 - 13.342

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12.607

12.647 12.834

12.788

12.566

12.748

RT: 27.092 - 30.367

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28.045

28.457

27.839 28.667

28.761

28.157 28.859

163 127

163 127

noise level

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So...

GC Triple Quadrupole MS is an essential part of a cost effective, high productivity analytical method in today’s laboratory

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What‘s required..

•Realization of the productivity advantages of high performance GC-MS/MS

•Whilst minimizing the impact of adoption and implementation to current laboratory operations

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

TSQ 8000 designed for productivity

Hardware enhancements

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TSQ 8000 designed for productivity


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Routinely achieve regulatory detection limits with confidence

• Cut through chemical background• High Selectivity in matrix compared

with single stage MS.• Selected Reaction Monitoring (SRM)• S shaped curved ion guide lens

• High precision at low concentrations• Femtogram level detection• Confirming ions

Full Scan

SIM

SRM

Dichlorvos in mixed herbal extract at 5 ppb


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S-Shaped Ion Guide

S-Shaped Ion Guide• Dramatic reduction in neutral

noise• Excited but neutral helium

follows a linear path from the ion source, and therefore misses the mass analyzer and detector

• Maintain ion ratio performance, even at very low concentrations


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Highly powerful MS/MS to bring new capability

• Use TSQ 8000’s high speed & sensitivity• For more compounds • More confirmatory ions

• Achieve low noise, clean peak detection• Less manual integration changes• Fast data processing

• Add Versatility• Easy addition of new compounds to

methods

Low-level multi-drug class screen in oral fluid..

Cocaine & BZE at 0.8 ng/mL

THC and THCA at 0.2ng/mL (all with quantitative and confirmatory ions)


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High speed for fast MS

• Completely new embedded system

• Very high scan rate

• Very low overhead

• Fast scanning plus low interscan delay means high performance data-to-disk

RT: 3.52 - 3.61 SM: 5B

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NL:2.04E6m/z= 271.50-272.50 MS Fast

RT: 3.52 - 3.61 SM: 5B

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NL:2.62E6m/z= 271.50-272.50 MS Faster

RT: 3.52 - 3.61 SM: 5B

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NL:3.16E6m/z= 271.50-272.50 MS Fastest


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Not just MS/MS performance

• High full scan spectral quality

• Searchable with NIST etc.

• High sensitivity SIM & Full Scan

• Virtually indistinguishable from a single quad instrument

• Dual acquisition modes• Quan & qual in the same

run

Lindane isomers 40 ppb in cucumber in simultaneous full scan/SIM

Full Scan

SIM


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SRM/Full Scan “simultaneous” acquisition

SRM Quantitation – Calibration on product ions

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SRM Quantitation – Confirming Ion Review

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Full Scan Qualitative review – Identification of unknows

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Higher robustness, for more uptime and more results reported

• Design based on strong reputation

• Thermo Scientific ISQ

• Routine-grade robustness• ExtractaBrite ion source-

no-vent maintenance• Heated sample path

zones for reduced ion burn

• Innovative GC modularity• Trace 1300 Series • Optimized maintenance

%R

SD

Before After

%RSD pesticides (10 ppb) before and after 1400 vegetable matrix injections


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ExtractaBrite Ion source

• Highly inert ion volume material• High temperature ion optical path• Open geometry flow pathway• Independent ion source and ion optical

path heating• Select source temperature for method

performance; system will automatically run ion optics as hot as possible


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Optimized sample preparation for faster results

Powerful SRM• Explore generic sample approaches

• Method consolidation• Eg. QuEChERS

• Reduce number of steps• Pre-concentration• Clean-up

• Bring sample preparation onboard TSQ 8000• Triplus RSH autosampler

RT: 5.33 - 6.12 SM: 7G

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RT: 5.70MA: 1074548

RT: 5.84MA: 253239

RT: 5.63MA: 214225

1,3 –dichlorobenzene, 1,4-dichlorobenzene and 1,2-dichlorobenzene (left to right) in ASE soil extract at 5 ppb.


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Consolidated, faster methods with more compounds in one run

• Method consolidation• Combine separate MS analyses• Driven by selectivity of SRM

• Faster Run times• Compress chromatography • Using MS/MS resolution

• Clean peak detection• Less manual integration changes• Fast data processing

Real example of method consolidation on TSQ 8000. 5 SIM methods combined to form a powerful MRM method for 350 pesticides (700 transitions)


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• Automatic SRM Development• True Timed-SRM• MethodSynch

TSQ8000 designed for MS/MS Simplicity

Software enhancements

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A fast, simple route to high performance MS/MS

AutoSRM

• Unknown SRM transitions• The very beginning• or a SIM Method

TSQ 8000Inst. Method

• Known SRM transitions• From an existing method• or SRM Transition list

Tracefinder

• Optimized SRM transitions• From Compound Data Store• or existing TSQ8000 method

Met

hod

Sync

SRM

Opt

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Starting point


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Step 1: Select your precursor

ions from fullscan

Step 2: Select your product ions from product ion

scans

Step 3: Optimize SRM collision

energies

SRM Development Workflow

MS/MS Simplicity - AutoSRM


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Highlights of AutoSRM

• Automates the following for transition selection and optimization:• Creation of fullscan, product ion scan and SRM methods• Creation of sample sequences• Creation of data layouts for analyzing results• Selection of precursor, product and collision energies

End result showing optimized transition


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AutoSRM Use Case

• Created and optimized > 250 transitions for > 80 compounds• Minimal user interaction needed during one day

User estimates time savings of 2-3 weeks with AutoSRM, with much higher degree of CE optimization


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Automatically optimized methods for high sensitivity with t-SRM

• Retention timed based acquisition

• Simple method management• No more window calculations

• Timed-SRM (t-SRM)• RT information from user or

compound data store (CDS)• Optimizes duty cycle • Ensures maximum method

sensitivity, precision and accuracy.

• Peaks never on the edge of windows

• Timed-SIM (t-SIM) also possible

t-SRM allows to maximise dwell time for maximum sensitivity


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Automatically optimized methods for high sensitivity with t-SRM

Acquisition windows are centered around RT, so no worry of missed peaks close to SRM segment breaks


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Software: MethodSync

•MethodSyncsynchronizes acquisition and processing methods

•Exchange SRM and RT information

•Instrument method,•Tracefinder•CDS

Synchronized methods for maintaining efficient workflows


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Unstoppable productivity starts with TRACE 1300 Series GC

•Instant Connect (iC) injector and detector modules•User switching in minutes•For maintenance or flexibility

•Low thermal mass design throughout •Fast heating and cooling for higher sample throughput

•TriPlus RSH autosampler•Automation of sample preparation steps•Dilutions•Addition of standards

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Your next competitive advantage

triple quadrupole gc-ms hardware and software...

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