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.

2

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

3

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

4

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

6

Index

• Introduction • Acquisition, Method

Development • Analysis Quantitation/

Screening • Reporting • Conclusions

7

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

8

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

9

TraceFinder Software Overview Batch Acquisition

Data Review

Report Generation

Routine Workflow

10

TraceFinder – Working Modes Acquisition Analysis Method Development

11

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.

12

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!!

13

Submit Samples

Press submit to acquire the samples

14

Is Controlled Access Necessary?

When security is activated, access to very specific

areas of TraceFinder can easily be assigned to

specific users.

15

Auditing Available as a Standard Feature

Auditing collects detailed information about changes

made within the TraceFinder application including reasons and electronic signatures

16

•  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

17

Compound Database SRM

SRM

18

Compound Database “Excel Style” View

Second view is excel style and allows for rapid editing

of multiple compounds.

19

Create Method

20

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

21

Compound Database HRAM

22

Detection Settings

Change in the settings can be easily applied for all peaks in method or all peaks in compound

23

Calibration Options

External Internal

Estimated Standard Addition

24

Criteria for Quality Assurance and Quality Control

25

Easy Data Review

Sample set with flags Compounds

Quantitative peak Confirming ions Ion Overlay Calibration

Sample- or Compound-

Centric

26

Data Review – Manual Changes Calibration type can be easily changed during data review

Easy manual re-integration

27

Data Review- You Want to See GREEN Everywhere!!

TraceFinder has customizable

flagging system to speed up data

review

28

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

29

Data Flagging System

• Data Flag Customization gives the laboratory the ability to create meaningful visualization of the rules developed for data review

30

View by Compound – A Compound Across all Samples

31

Data Review – Ion Overlay

32

View by Sample – All Compounds in a Sample

33

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

34

Select fields to display from the field chooser

Customize Data Review to Increase Productivity

35

Screening Method

36

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

37

All Isotopes

38

Multi-Isotopes

39

Isotope +4

40

Fragments

41

Library Matching

42

Quantitation and Screening in a Single Workflow

Screening

43

Relative amounts are clearly indicated in data review as shaded cells and the linked curves are displayed with shading.

Relative Quantitation

44

Quantitation and Screening in a Single Workflow

45

Data Review Using Grouped Samples

Blank Sample Spike

Compound 1

Compound 2

46

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

47

Focused Libraries

48

HRAM Libraries

49

Extensive List of Standard Reports

50

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

51

Customizable Reporting Template

52

New Report Generator for Custom Reports

Excel “like” report generator where new

reports can be created from scratch or by editing

existing reports.

53

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.

54

www.Mytracefinder.com

Categorized Blog post

Videos of functionality

Three ways to ask for help

55

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

56

Thank You for Listening

Questions?

Stay connected with us Twitter @ChromSolutions

Analyte Guru Blog http://www.analyteguru.com

YouTube http://www.youtube.com/ChromSolutions

Facebook http://www.facebook.com/ChromatographySolutions

Pinterest http://pinterest.com/chromsolutions/

57

Thank you for your attention!

The world leader in serving science