Published on March 10, 2014
Uncompromised Simplicity in a Workflow-Oriented Approach for Routine GC-MS Data Processing Gail Harrison, Senior Software Solutions Specialist Alexander N. Semyonov, GC-MS Product Manager
2 GC-MS Workflow Challenges: Methodology Methodology Selection Industry Business Model Analyte Mix
3 GC-MS Workflow Challenges: Method Development Method Development and Validation: , ―Lie to Me‖, Prove to Me
4 GC-MS Workflow ―UnChallenges‖: Regulated Methods ―Escape from Freedom‖, ―Happiness in Slavery‖ EPA FDA USP CDC NELAC NELAP NIST
5 GC-MS Work-Flow Challenges: Analytical Runs Analysis: ―Run, Forrest, Run‖
6 The Utmost Challenge: Data Review and Reporting Datum, Data, Defenerata: Overwhelmed by Data Review and Reporting
7 And After All of That Cometh: Maintenance & Cleaning
8 Welcome to Thermo Scientific TraceFinder 2.1 Software General Quantitation Environmental and Food Safety Forensic Toxicology Clinical Research
10 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
11 Welcome to Thermo Scientific TraceFinder 2.1 Software General Quantitation Environmental and Food Safety Forensic Toxicology Clinical Research
13 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
14 TraceFinder Software Dashboard
15 TraceFinder Software Logical Workflow Configuration Application Configuration View Method Development Method View Analysis Data Review
16 Poll: New Analytical GC-MS Method Creation When faced with developing a complex single quadrupole GC-MS method that 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
17 Creating a Method using Method Forge
18 Method Forge Selections
19 Method Forge in Action
20 Method Completion
21 Selective Reaction Monitoring GC-MS/MS Methods Now let’s change that to developing an MS/MS triple quadrupole SRM method that 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
22 GC-MS/MS Method Development 1) Precursor ion selection 2) Product ion selection 3) Collision energy optimization SRMCreationWorkflow
23 Step 1 – Pick Your Precursor Ions
24 Step 2 – Pick Your Product Ions
25 Step 2 – Pick Your Product Ions
26 Step 3 – Optimize Your Transitions
27 Quick and Easy Export to TraceFinder Software
28 New Compound Data Store Created in TraceFinder
29 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.
30 Master Method Created
31 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.
32 Analysis Mode
33 Submit Batch for Acquisition and Processing
34 Data Acquisition - Real Time View
35 Data Review - Flags
36 Data Review - Flag Details
37 Data Review - Compound Flags
38 Data Review - Confirming Ion Ratio Failure
39 Data Review - Sample List
40 Data Review - Add New Peak Display Panes
41 Data Review - Calibration Curve
42 Report View – Quantitation Report
43 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.
44 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)
45 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.
46 • 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
47 ISQ™ Single Quadrupole MS: Anybody, for Maintenance? Pick Me, Pick Me! For, — ISQ is Designed for Robustness
48 Ion Source: Dual Orthogonal Filaments
49 Removing Neutrals Before the Quad and Detector
50 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)
51 Detect Your Ions, not Excited Neutrals Conversion dynode and discrete channel electron multiplier with Linear-Log Detector for Wider Dynamic Range
52 ISQ GC-MS ExtractaBrite™ Ion Source Eliminates the need for scheduled down time… .. and when the unplanned happens, still requires no down time.
53 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
54 • 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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