MassHunter Software Overview

Transcription

1 MassHunter Software Overview 1

2 Qualitative Analysis Workflows Workflows in Qualitative Analysis allow the user to only see and work with the areas and dialog boxes they need for their specific tasks A Workflow consists of three parts: A default method for the Workflow with the parameters and report templates already set for that type of task. A specified layout of the user interface that only shows the windows and table columns that the user needs to see. A new section at the top of the Method Explorer (called a workflow section) which groups together the tabs a user may need while performing a task: 5

3 Applying a Workflow Configuration Configure for Workflow in the menu bar You will see a warning that applying the Workflow will make changes 7

4 How To Determine Complexity of Sample/Matrix Acquire MS or AutoMSMS Modes Base Peak Chromatogram Excludes Major Components reference masses Find Compounds by Molecular Feature Extraction (MFE) Base Peak Chromatogram with Exclude m/z /- 100 ppm 13

5 Find Compounds by Molecular Feature Results Over 280 Compounds Found in Coffee Spiked with Pesticide 14

6 Molecular Feature Extractor (MFE) Transforming Data into Chemical Information Raw data Background noise removed Individual m/z peaks grouped into isotope clusters Isotope clusters grouped into molecular features Identification, Quantification, Differential Analysis are performed on chemically qualified compound data 31

7 Find by Molecular Feature 18

8 Molecular Formula Generator 23

9 Find Compounds by Formula Find Compounds in analysis by inputting: Formulas separated by, CEF file with Formulas A database with Formulas (.csv,.mtl,.cdb) Worklist Formulas 26

10 Find Compounds by Formula Sample Purity Enables the user to do Sample Purity (not Peak Purity) calculations based on the same algorithms as LC/MS ChemStation Sample Purity compares a peak against all other peaks in the data file to determine the estimated purity of the compound After doing a Find Compounds by Formula, pure compounds are marked green and impure are marked yellow 30

11 Find Compounds by Formula System Suitability Integrate (UV) and Find by Formula Sample Purity It allows the user to calculate system suitability values on a UV chromatogram based on the chosen Pharmacopoeia The results are displayed in the Integration Peak List. 31

12 System Suitability Calculations Can Be Done for MS, MS/MS, UV and GC Chromatograms 32

13 Find Compounds by Formula Results Compounds Found Formulas Found 34

14 Find Compounds by Auto MS/MS Auto MS/MS Data Acquisition function used when the m/z value of the precursor ion is unknown prior to analysis. The instrument acquires a mass spectrum then determines ions meeting preset criteria for precursor ions. MS/MS spectra are taken for each identified precursor. The instrument then switches back to MS operation. Find by Auto MS/MS Data Analysis function used to automatically identify compounds in MS/MS data and create averaged MS and MS/MS spectra for each compound. The functionality is an easy way to mine information from complex data. MS Scan - Precursor Reference Mass Precursor Ion Reference Mass Product Ions MS/MS Scan Product Ions Precursor Ion 35

15 Start with MS/MS Data Very complex data. Difficult to obtain information. Page 36

16 Find by Auto MS/MS Results MS MS/MS 40

17 Find Compound by Integration New function that is similar to Integrate and Extract Peak Spectra. Results are in the form of Compounds rather than Peaks and User Spectra. 43

18 Find Compound by Integration Best used when compounds are chromatographically separated. Creates Compounds which may be exported as a CEF file. Better labeling after library search than User Spectra: Easer to understand Finds more low level ions 44

19 Find Compound by Integration When User Interface Configuration has LC checked the Adjust Delay Time feature is active when extracting signals! 50

20 Find by Targeted MS/MS Algorithm This algorithm extracts a chromatogram for each targeted mass in the data file. This chromatogram is integrated and if the peaks are not eliminated by one of the filters on this tab, a compound is generated. The algorithm uses the targeted masses input in the acquisition method. 51

21 Find by Targeted MS/MS Results 52

22 Identify Compounds Search a Database or Library after Find Compounds Generate Formulas after Find Compounds *Sequence editing 54

23 Accurate Mass Database Searching If an Accurate Mass Database Search finds a compound, it will place the chemical structure in the Product Ion Spectrum and display the structure in the Structure Viewer pane (must be toggled On). Any links to outside information sources about the compound (e.g. Chemical Abstract Service #, CAS) are active click on them to go to a web site. 60

24 Accurate Mass Library Searching If an Accurate Mass Library Search finds a compound, it will place the chemical structure in the Product Ion Spectrum and display the structure in the Structure Viewer pane (if it is toggled On). Acquired Spectrum It is also possible to display a difference spectrum for the Library hit by toggling the Difference Results button to On in the main toolbar. Library Spectrum Difference Spectrum 61

25 All Ions MS/MS 62

26 minutes All Ions MS/MS Use and combine PCDL libraries with All Ions MS/MS. Export information and automatically create quant methods in seconds. Reduce processing time from one day to a matter of hours Processing time Quant Qual 0 Without All Ions With Allons 65

27 All Ions MS/MS Setup Turn on All Ions MS/MS using the current Formula Source PCDL Minimum Co-elution score 66

28 All Ions MS/MS can distinguish between isomers Hydrocodone Codeine 67

29 All Ions MS/MS can distinguish between isomers Hydrocodone Codeine 68

30 All Ions MS/MS can distinguish between isomers Hydrocodone Codeine 69

31 Major Features of Qual B All Ions MS/MS Compound Details View New Quality score for MFE Support for new tmrm files Enhanced Molecular Formula Generation New Find Compound Algorithm : Find by Integration Annotate fragment ions with fragment formula generation Save results faster Export format changes 111