A Navigation through the Tracefinder Software Structure and Workflow Options. Frans Schoutsen Pesticide Symposium Prague 27 April 2015

Transcription

1 A Navigation through the Tracefinder Software Structure and Workflow Options Frans Schoutsen Pesticide Symposium Prague 27 April 2015

2 Kings day in The Netherlands 1

3 Index Introduction Acquisition, Method Development, Analysis Quantitation/Screening Examples Outlook Conclusions 2

4 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 4

5 TraceFinder s Market Specific Workflows EFS Environmental specific workflows, QAQC types and reports; Supports USEPA BFB/DFTPP tune and breakdown criteria General Quan General workflows, basic quality control support, and common standard reports Clinical Research Familiar clinical terminology such as specimen, negative, hydrolysis etc. and a few clinical specific reports Forensic Toxicology Familiar forensic terminology i.e. specimen, negative, hydrolysis etc. and a few forensic specific reports 5

6 TraceFinder Software Overview Batch Acquisition Data Review Report Generation Routine Workflow 6

7 TraceFinder Working Modes Acquisition Analysis Method Development 7

8 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. 8

9 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!! 9

10 Submit Samples Press submit to acquire the samples 10

11 Is Controlled Access Necessary? When security is activated, access to very specific areas of TraceFinder can easily be assigned to specific users. 11

12 Auditing Available as a Standard Feature Auditing collects detailed information about changes made within the TraceFinder application including reasons and electronic signatures 12

13 Intelligent Sequencing Allows for use of flagging on sample types to automatically perform batch sequence alterations based on criteria the user has specified in the method. 13

14 Compound Database SRM SRM 14

15 Create Method 15

16 Criteria 16

17 Compound Database HRAM 17

18 TraceFinder Screening Workflow HRAM DATA FILE PROCESSING METHOD RESULTS Orbitrap Data Target List Compound m/z and RT Searches for peaks Possible Contaminant m/z Isotope Pattern Match Full Scan Full Scan Identification Confirmed! Acetamiprid Identification and confirmation using m/z, RT, isotope pattern Library and Fragment Match AIF Scan AIF Scan, MS2 Scan Identification and confirmation using fragment and library matching 18

19 All Isotopes 19

20 Multi-Isotopes 20

21 Isotope +4 21

22 Fragments 22

23 Library Matching 23

24 Easy Data Review Compounds Sample set with flags Quantitative peak Confirming ion Sample- or compoundcentric 24

25 Data Review- You Want to See GREEN Everywhere!! TraceFinder has customizable flagging system to speed up data review 25

26 Unfortunately Everything isn t Always Perfect When ion ratios are not within the defined ranges, the sample peak is enclosed with a red box Custom flags highlight data that needs further attention 26

27 Data Flagging System Data Flag Customization gives the laboratory the ability to create meaningful visualization of the rules developed for data review 27

28 View by Compound A Compound Across all Samples 28

29 Data Review Ion Overlay 29

30 View by Sample All Compounds in a Sample 30

31 Customize Data Review to Increase Productivity Select fields to display from the field chooser 31

32 Screening Method 32

33 Quantitation and Screening in a Single Workflow Screening 33

34 Quantitation and Screening in a Single Workflow 34

35 Data Review Using Grouped Samples Blank Sample Spike Compound 1 Compound 2 35

36 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 36

37 Relative Quantitation Relative amounts are clearly indicated in data review as shaded cells and the linked curves are displayed with shading. 37

38 Focused Libraries 38

39 HRAM Libraries 39

40 Extensive List of Standard Reports 40

41 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 41

42 Customizable Reporting Template 42

43 New Report Generator for Custom Reports Excel like report generator where new reports can be created from scratch or by editing existing reports. 43

44 Thermo Scientific ToxFinder Software 44

45 Processing Method per Experiment Type 46

46 Data Review Full Scan AIF 47

47 Data Review Full Scan Data Dependent MS 2 48

48 Data Review SRM 49

49 Small Molecule Structure ID Your Way Pipeline architecture provides maximum flexibility allows for custom workflows depending on chemotype and experimental objectives Compound Discoverer 1.0 For small molecule structure ID Study designer allows for sample relationships and meta data to be assigned for automated processing Don t miss a thing apply multiple processing approaches automatically and assemble in a single report Sophisticated tools and workflows for known parent ID in v1.0 50

50 Compound Discoverer Software Customizable Workflows Build custom processing with: Combinatorial metabolite prediction, dealkylation, isotope search, FISh, smarter MMDF, 51

51 Flexible Data Review Chromatogram view Annotated MSMS spectral view 52

52 Flexible Data Review Isotope ratio view Chromatogram view 53

53 What is mzcloud? Novel highly curated MS n fragmentation library for next generation compound identification TM mzcloud is a unique approach to mass spectral fragmentation libraries. Combining MS n, multiple fragmentation techniques, multiple energy levels, and a high level of curation, mzcloud provides a superior quality library never previously attempted. 54

54 Multiple Search Types Searches designed to support many different applications 55

55 Next 57

56 Combining Unknown Analysis with Targeted Analysis Unknown analysis can be added to each targeted analysis mode. Targeted peaks will be automatically removed from the unknown results list 58

57 Method Setup Page 59

58 Unknown Screening Results Grids Each found untargeted chromatographic peak in a sample has an entry with potential identifications. Each potential identification from the individual search criteria is displayed here. The highest scored ID from each source is selected. 60

59 Cross Sample Overlay Display of the found chromatograms of the selected MZ across the sample set 61

60 Group Average Response Comparison When samples are organized into groups to include a control set the found MZ can be shown as an average per group with a bar chart. Each individual sample response is designated by dot on the bar column od each group. 62

61 Confirmation Utilizing Compound Database & Fragments A CDB can be used as a custom library utilizing RT, Mass, Isotope pattern and MS2 fragments pattern. 63

62 Heat Map of Aligned Peaks 64

63 Heat Map View of Locating a Contaminate Heat map view of locating a contaminate (ie Tiabendazole) quickly comparing different samples 65

64 Add Users from Windows Domains of Your Company 66

65 Create or Utilized Predetermined Privileges 67

66 Create and Edit Audited Functions 68

67 New Informative Chromatographic Plots 69

68 New Manual Integration Feature Activate the button to swipe across the chromatogram to instantly integrate the peak. Utilize the X button to quickly delete a peak. 70

69 Conclusions TraceFinder Software is designed for routine, high throughput GCMS/MS, LCMS/MS and HRAM qualitative and quantitative workflows. TraceFinder 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 spans across LC-MS and GC-MS Thermo Scientific instrumentation providing a universal software platform. 71

70 Websites

71 73

72 Thank You for your attention! The world leader in serving science 74