Uncompromised Simplicity in a Workflow-Oriented Approach for Routine GC-MS Data ProcessingGail Harrison, Senior Software Solutions Specialist

Alexander N. Semyonov, GC-MS Product Manager

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GC-MS Workflow Challenges: Methodology

Methodology Selection

Industry Business Model

Analyte Mix

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GC-MS Workflow Challenges: Method Development

Method Development and Validation: , “Lie to Me”, Prove to Me

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GC-MS Workflow “UnChallenges”: Regulated Methods

“Escape from Freedom”, “Happiness in Slavery”

EPA

FDA

USP

CDC

NELAC

NELAP

NIST

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GC-MS Work-Flow Challenges: Analytical Runs

Analysis: “Run, Forrest, Run”

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The Utmost Challenge: Data Review and Reporting

Datum, Data, Defenerata: Overwhelmed by Data Review and Reporting

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And After All of That Cometh: Maintenance & Cleaning

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Welcome to Thermo Scientific TraceFinder 2.1 Software

General Quantitation

Environmental and Food Safety

Forensic Toxicology

Clinical Research

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Unite Your Laboratory with TraceFinder Software for HPLC & LC-MS

Thermo Scientific TSQ Vantage LC-MS/MS

Thermo Scientific Exactive LC-MS

Thermo Scientific Accela U-HPLC

*Image from National Geographic, April 2010

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Welcome to Thermo Scientific TraceFinder 2.1 Software

General Quantitation

Environmental and Food Safety

Forensic Toxicology

Clinical Research

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Unite Your Laboratory with TraceFinder Software for HPLC & LC-MS

Thermo Scientific TSQ Vantage LC-MS/MS

Thermo Scientific Exactive LC-MS

Thermo Scientific Accela U-HPLC

*Image from National Geographic, April 2010

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TraceFinder Software Dashboard

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TraceFinder Software Logical Workflow

ConfigurationApplication Configuration View

Method DevelopmentMethod View

AnalysisData Review

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Poll: New Analytical GC-MS Method Creation

When faced with developing a complex single quadrupole GC-MS methodthat includes close to one hundred target analytes

in heavy matrix (soil, wastewater, oil)with varying compound types

and concentrations,

In my industry and in my lab I usually spend:

- a month- a week- a day- nothing: the validated method is bestowed upon me

Let’s look at how Method Development is handled in TraceFinder Software

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Creating a Method using Method Forge

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Method Forge Selections

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Method Forge in Action

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Method Completion

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Selective Reaction Monitoring GC-MS/MS Methods

Now let’s change that to developing an MS/MS triple quadrupole SRM methodthat includes close to one hundred analytes (two transitions each)

still in heavy matrix (food, spices, serum)with widely varying concentrations

and some low LODs

In THAT case, in my industry and my lab I usually spend:

- couple months- a few weeks- many days- I am still happy: the transitions are bestowed upon me

Let’s look at how MS/MS SRM Methods are developed in TraceFinder Software

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GC-MS/MS Method Development

1) Precursor ion selection

2) Product ion selection

3) Collision energy optimization

SR

M C

reation

Wo

rkflow

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Step 1 – Pick Your Precursor Ions

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Step 2 – Pick Your Product Ions

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Step 2 – Pick Your Product Ions

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Step 3 – Optimize Your Transitions

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Quick and Easy Export to TraceFinder Software

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New Compound Data Store Created in TraceFinder

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For the Happy Man-in-the-Know: Create a Method using Existing Compound Data Store

BIG Small Print: TraceFinder EFS comes with a Compound Data Store with ~1,700 compounds.

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Master Method Created

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AutoSRM Use Case

• Created and optimized > 250 transitions for > 80 compounds:

• Minimal user interaction (less than an hour of “face time”) over 24 hours period.

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Analysis Mode

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Submit Batch for Acquisition and Processing

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Data Acquisition - Real Time View

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Data Review - Flags

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Data Review - Flag Details

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Data Review - Compound Flags

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Data Review - Confirming Ion Ratio Failure

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Data Review - Sample List

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Data Review - Add New Peak Display Panes

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Data Review - Calibration Curve

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Report View – Quantitation Report

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Poll: GC-MS Maintenance and Cleaning

How often do you typically shut down your GC-MS for cleaning and maintenance?

- once or twice a year;

- once in a few months;

- monthly;

- after every few injections.

Let’s look at the hardware design features aiding in GC-MS maintenance.

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TRACE™ 1300/1310 GC: Designed with MS in Mind

Minimal Septum Bleed,By Design.

Immeasurable Air Diffusion*,By Design.

No Gas Lines to Plumb,You Guess.

* by Thermo Scientific Delta V Ion Ration Mass Spectrometer (irMS)

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TRACE 1300/1310 GC: Fully Modular Design for Flexibility

TCD SSL

ECD

FID

← PTV

Future →

No time for cleaning? Swap the entire Injector Module!

Need another Detector? Order it later. Install it yourself in minutes. Share it!

No GC Down Time.

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• Heat the column up to 125 °C/min

• Run Full EPA Method 8270:

• under 15 minutes (He)

• under 12 minutes (H2)

• with Thermo Scientific TRACE GOLD MT (Metal) Column

• and TRACE GOLD HT(High Temperature) Columns

High Speed Heating and Cooling for fastest cycle times

TRACE 1300/1310 GC: Designed to Be Fast

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ISQ™ Single Quadrupole MS: Anybody, for Maintenance?

Pick Me, Pick Me!

For, — ISQ is Designed for Robustness

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Ion Source: Dual Orthogonal Filaments

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Removing Neutrals Before the Quad and Detector

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Keeping the Quad Clean for Longer

Full Scan (FS), SIM and FS/SIM

Quad Rods stay cleaner longer — thanks to the Pre-Filter…

…still can be cleaned(if a need ever be)

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Detect Your Ions, not Excited Neutrals

Conversion dynode and discrete channel electron multiplier

with Linear-Log Detector for Wider Dynamic Range

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ISQ GC-MS ExtractaBrite™ Ion Source

Eliminates the need for scheduled down time…

.. and when the unplanned happens, still requires no down time.

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Careful: Contents May be HOT

Step 1. Insert removal tool Step 2. Remove source

Step 3. Hot source is held in tool Step 4. Push source out of tool

VIEW: Source Removal Video (Careful: the Contents May be HOT)

30 s 60 s

90 s 120 s

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• ALL the Advancements of ISQ GC-MS, PLUS:• AutoSRM Method Development• Compound data base with over 1300 pesticide transitions

included with TraceFinder EFS Software• Full Scan data match Single Quadrupole data• No venting needed to clean the optics: the ExtractaBrite Ion

Source is exchanged via vacuum interlock• Solid probe capability via vacuum interlock• Dual orthogonal filaments for both EI and CI• Source Temperature up to 350 °C for improved robustness• S-Shaped Ion Guide for excited neutrals noise reduction• Tuning: User-customizable tuning and tune reporting• Automated preventative maintenance alarms• Simple method transfer from ISQ Single Quadrupole GC-MS

to TSQ 8000 GC-MS/MS• Integrated software tools like AutoSRM ease the route to

productive analysis regardless of your starting point, whether it be from the very start, a single quad method or an existing MRM method

TSQ™ 8000 Triple Quadrupole GC-MS/MS Features

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Thank you for yourAttention

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Thank You for Your Attention!

Questions?

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