Agilent Technologies, Inc. · NYSE:A
Agilent Technologies — Technical Presentation (July 2023)
63 slides from Agilent Technologies's technical presentation, July 2023
Slide 1: Quant-My-Way Unknowns Analysis
Quant-My-Way Unknowns Analysis MassHunter Quantitative Analysis Webinar Series Howard Sanford Stephen Harnos With Tom Barrett & Matt Leyden & Kevin Costalunga 1 MassHunter Webinar Series
Slide 2: Quant-My-Way
Quant-My-Way MassHunter Quantitative Analysis B.09.00 Custom Desktop icons. Setup during installation. 2 MassHunter Webinar Series
Slide 3: Quant-My-Way
Quant-My-Way MassHunter Quantitative Analysis B.09.00 Preconfigured Quantitative and Unknowns Analysis Layouts. Tools to • Customize various layouts. • Save the layouts. • Share the layouts on other computers. Customize Display for only relevant tools and menu items. “OpenLab like” appearance with t
Slide 4: Quant-My-Way
Quant-My-Way MassHunter Quantitative Analysis B.09.00 Classic UI Quant-My-Way Identical information → different appearance. 4 MassHunter Webinar Series
Slide 5: Quant-My-Way: Create and Manage Flavors
Quant-My-Way Create and Manage Flavors Click on Quant-My-Way Flavors Setup. Installed from Start > Agilent MassHunter Quantitative Analysis > Quant-My-Way Flavors Setup. 2 2 Select the Root Folder. Click New and create a new Flavor for a given instrument type - or - Select an existing Flavor name. C
Slide 6: Edit the Flavor
Quant-My-Way Edit the Flavor Step through the various settings. • General Settings • Batch Table Settings • Column Settings Modify as desired. • Change AcqDate Time variable → Webinar Time Save Settings. Step back to Flavor Root Test 6 MassHunter Webinar Series
Slide 7: Test the Flavor
Quant-My-Way Test the Flavor Test the new flavor. Automatically opens Quant-My-Way. New label is present. 7 MassHunter Webinar Series
Slide 8: Ribbon Layout
Quant-My-Way Ribbon Layout Easy access to frequently used items and features. Remove unneeded or unused features to reduce clutter. 8 MassHunter Webinar Series
Slide 9: Help Files
Quant-My-Way Help Files Classic UI Quant-My-Way Contain same help topics. Slightly different navigation. Help activated with F1 key. 9 MassHunter Webinar Series
Slide 10: Training Resources Familiarization Guide and Videos
Training Resources Familiarization Guide and Videos Supplemental\MassHunter\Manuals\Quant Supplemental\MassHunter\Videos\Quant 10 MassHunter Webinar Series
Slide 11: Quant-My-Way
Quant-My-Way 11 MassHunter Webinar Series
Slide 12: Unknowns Analysis Overview
Unknowns Analysis Overview Tentatively Identified Compounds • Method Parameters - Peak Detection - Library Search - Compound Identification - Target Match (semi quantitation) - Blank Subtraction • Component Review • Screening - Minimal Sample Prep - Fast Chromatography - Component found Confirmati
Slide 13: Overview of Unknowns Analysis
Overview of Unknowns Analysis Target Compounds + Unknowns Analysis = Tentatively Identified Compounds Extracted Ion Chromatogram Quantitation Deconvolution Tentatively and Identified Compounds Library Search 13
Slide 14: Quantitative Analysis & Unknowns Analysis Workflow
Quantitative Analysis & Unknowns Analysis Workflow MS Scan Data Total Ion Chromatogram Total Ion Chromatogram Integrate Integrate Quantitation 1 Extract 2 Deconvolute Spectra Target Library Match 3 Match 4 5 14
Slide 15: Unknowns Analysis Workflow
Unknowns Analysis Workflow Tentatively Identified Compounds • Process the batch of samples in Quantitative Analysis • Start Unknowns Analysis • Edit an Unknowns Analysis Method - Peak Detection - Library Search - Compound Identification - Target Match (semi quantitation) - Blank Subtraction • Compon
Slide 16: Process Batch with Quantitative Analysis
Process Batch with Quantitative Analysis Information from the batch file (batch.bin) is used in Unknowns Analysis. 16
Slide 17: Unknowns Analysis Startup
Unknowns Analysis Startup Loaded as part of MassHunter Quantitative Analysis. As of Quant B.09.00 it will not be displayed in the Start menu unless it is enabled using the Choose Desktop Icons utility. 17
Slide 18: Setting Up an Analysis
Setting Up an Analysis New Analysis Unknowns Analysis file (.uaf) contains information on • Quantitative Analysis batch (.batch.bin or .batch.xml) • Unknowns Analysis Method (.uamethod.xml) • Sample list (typically from Quantitative Analysis batch) • Results – Components with any identity informatio
Slide 19: Setting Up an Analysis: Import Batch
Setting Up an Analysis Import Quantitative Analysis Batch Batch file contains all sample, compound and calibration information contained in the original batch. Targets are obtained from the batch. 19
Slide 20: Unknowns Analysis
Unknowns Analysis 20 MassHunter Webinar Series
Slide 21: Edit Method: Peak Detection
Edit Method Peak Detection Choose Peak Detection Parameters • TIC Analysis locates components by integration. • Deconvolution locates components using parameters. • SureMass applicable only to GC QTOF data. • Feature Extraction algorithm. • Can also set Peak Filter parameters based on SNR, area or h
Slide 22: Edit Method: Peak Detection
Edit Method Peak Detection MS UV GC Can focus on various scan types. Can select various DAD signals. Can look at various GC signals. 22
Slide 23: Edit Method: Deconvolution
Edit Method Deconvolution Deconvolution Parameters • RT window size factor →Key parameter that controls the grouping of EIC peaks into components. - Larger value fewer components. - Equivalent to RT window in AMDIS, but unitless. • Extraction window →Allowable mass drift. - More applicable to high
Slide 24: Edit Method: Library Search
Edit Method Library Search Library Search Parameters • Libraries → Multiple Libraries can be searched. - Search ordered can be changed. - Library can be opened and viewed in Library Editor. • Search Criteria - None no preliminary search. - Normal Screens entire library 50-100 times faster. - F
Slide 25: Edit Method: Compound Identification
Edit Method Compound Identification Compound Identification Parameters • Max hit count number of library matches to save. • Min match factor • Min MZ Important factor - Set to minimum scan ranges - avoids penalties for low masses that may be in library but not is spectrum. • Library Search Type
Slide 26: Edit Method: Target Match
Edit Method Target Match Target Match Parameters • Target requirements Filters the quant method compound (target) list. - Final/target concentration > 0 - Qualifier ions found - Qualifier ratios in specified ratio • Hit ion match criteria Filters the components list. - Target ion > 0 - Target io
Slide 27: Edit Method: Target Match – Semi Quantitation
Edit Method Target Match –Semi Quantitation Target Match Parameters • Estimation response factor Method of semi quantitation. - Based on response factors from Quantitative Analysis. - Calculates the estimated concentration based on value chosen. - A manual response factor can be chosen for semi qu
Slide 28: Edit Method: Blank Subtraction
Edit Method Blank Subtraction Blank Subtraction Parameters • Perform Blank Subtraction - assumes a blank is present in sample list - annotates blank subtracted from sample • Retention Time Window => allows for RT variation between blank and sample 3 – 6 seconds - No retention time window active => s
Slide 29: Edit Method: Advanced Parameters
Edit Method Advanced Parameters 29
Slide 30: Analyze
Analyze Analyze All Clicking Analyze All causes each sample to be fully processed. This step can take several minutes. Analysis Messages provide guidance with information and errors. 30
Slide 31: Component Review
Component Review Agilent CrossLab From Insight to Outcome Agilent MozcHunter Unknowns Analyse - Webinar VOAuaF - a s™x File Edit View Analyze Method Report Tools Help £9) By El [&a | 9 6 |DAnatzeal | All Target Non-Target | [series +o x [Gireratégrem = 1 ‘Sample Name File Name Components ‘His | |CAL
Slide 32: Component Review: Sample Table
Component Review Sample Table • Sample table gives summary information on number of components found and number of library matches. • Used to navigate between samples. • Samples can be removed or added as needed. • Additional sample info accessible by Add/Remove Columns. • Numerous parameters are av
Slide 33: Component Review: Components Table
Component Review Components Table • Displays components and associated data. • Extensive number of data columns. 33
Slide 34: Component Review: Filtering the Components Table
Component Review Filtering of the Components Table • All – All components are displayed. • Target – Components that match a library entry and match Quant Batch compounds. • Non-Target – Components that match a library entry, but don’t match Quant batch compounds. • Hits – Components that have a libr
Slide 35: Component Review: Best Hit
Component Review Best Hit When Best Hit is disabled all When Best Hit is enabled only the library hits are displayed. highest Match Factor hit is displayed. 35
Slide 36: Component Review: Chromatogram
Component Review Chromatogram • Various displays of the Chromatogram window are available. • TIC displayed in Black. • All non-selected ions (EIC) displayed in Green. • Chromatogram displays selected component(s) in Blue. • Clicking in the Chromatogram display selects the nearest peak and selects it
Slide 37: Spectrum Views: Extracted Spectrum
Spectrum Views Extracted Spectrum Allows comparison of the deconvoluted spectrum (top) to the library spectrum (middle) and the averaged spectrum (bottom). Purity 37
Slide 38: Spectrum Views: Head-To-Tail
Spectrum Views Head-To-Tail Right click to view Head-to-Tail. Head to Tail View Head to Head View 38
Slide 39: Component Review: Ion Peaks and EIC Peaks
Component Review Ion Peaks and EIC Peaks • Activated from View > Quant Method EIC Peaks. Qualifier Target • Useful for visualizing co-eluting peaks. • Click on ion in Spectrum to make it add/remove in Ion Peaks or EIC Peaks. • Use menu to add TIC & Component. 39
Slide 40: Component Review: Ion Peaks and EIC Peaks
Component Review Ion Peaks and EIC Peaks • Adding another Extracted Ion Chromatogram (EIC) • Click on the peak in either the component or library window. Click here • Best done without head-to-tail. • Is the 177.0 mass part of the first component or the second component? 40
Slide 41: Component Review: Ion Peaks and EIC Peaks
Component Review Ion Peaks and EIC Peaks • EIC for mass is displayed in the window. • Is the 177.0 mass part of the first component or the second component? 41
Slide 42: Unknowns Analysis Method
Unknowns Analysis Method • Method can be saved and loaded from .M folder (unified method) or as uamethod.xml file. • Previously stored methods can be used multiple times. • Method id also saved as part of the Analysis. • Method is stored in the .uaf file. 42
Slide 43: Export Components to Library Editor
Export Components to Library Editor • Select desired components (3). • Right click and select Export. • Choose Selected Components/Hits. • Choose format as Library. • Three components and spectra in library. 43
Slide 44: Export Components to .CSV
Export Components to .CSV • Select three different components. • Right click and select Export. • Choose Selected Components/Hits. • Choose format as CSV File. • Three components in CSV File. 44
Slide 45: Export Components to Quantitative Analysis Method
Export Components to Quantitative Analysis Method One compound added to QDB With two Qualifiers 45
Slide 46: Layouts
Layouts • Preset Layouts • Create custom layouts 46
Slide 47: Unknowns Analysis
Unknowns Analysis 47 MassHunter Webinar Series
Slide 48: Overview of Unknowns Analysis: Screening
Overview of Unknowns Analysis Screening Deconvolution and Library Searching + Unknowns Analysis = Screening Screening Quantitation No Quantitation Tentatively Identified Compounds Deconvolution and Library Search 48
Slide 49: Screening Workflow
Screening Workflow Screening methodology • May require minimal sample preparation. • Does not require Quantitative Analysis. • Shorter chromatographic runs. - Deconvolution algorithm does most of the ‘dirty’ work. - Use multiple RT Window Size Factors to extract targets. - Applicable to low resoluti
Slide 50: Screening Workflow
Screening Workflow Same workflow Compound is screened as a positive. 50
Slide 51: Unknowns Analysis
Unknowns Analysis 51 MassHunter Webinar Series
Slide 52: Generate Reports
Generate Reports • Must “Save Analysis” first. Report > Generate • If only a subset of samples is wanted select them in Choose, create or edit a Samples. Unknowns Analysis Report Method. 52
Slide 53: Generate Reports
Generate Reports More than one template can be generated. • Select the report(s). • Numerous PDF style reports are available. • Determine or modify the graphic settings. • Generate the report. 53
Slide 54: Generate Reports: Graphic Settings
Generate Reports Graphic Settings • Numerous options are available. 54
Slide 55: Generate Reports: Example Reports
Generate Reports Example Reports • Area Percent Report • Library Search Results Report of Non Target Hits. 55
Slide 56: Generate CEF Files
Generate CEF Files • Activated from Tools > Run Script. • CEF Files (Common Exchange Format) used for exchanging data among programs, Quant, MPP, etc. • Script to go to NIST programs. • Application – essential oils. 56
Slide 57: Customizable Report Templates
Customizable Report Templates PDF Report Builder • Both Excel and PDF Builder templates are user customizable. • PDF Builder easier to use. 57
Slide 58: Custom Data Review
Custom Data Review Queries • Report > Query • Queries are useful to review data. • Data can be viewed in subsets. • Can Copy all the data. • Can Copy selected data. • Can Export Data to csv file. • Review tentatively identified compounds or positive screening compounds. • Requires expert programming
Slide 59: Training Resources: Familiarization Guide
Training Resources Familiarization Guide • Familiarization Guide on USB drive in \Supplemental\MassHunter\Manuals\Quant • Familiarization Guide covers basic operations. • Uses example data located on USB in \Supplemental\MassHunter\Data\QuantExamples\ MS\RI-PEST-MATRIX • Example data can be loaded w
Slide 60: Training Resources: Help
Training Resources Help • Help is now compiled HTML based. • Available with a Context sensitive links. • Searchable. 60
Slide 61: Training Resources: Available Training Resources
Training Resources Available Training Resources Convenient Training In our classrooms, at your site or online. From a team of industry experts that deliver a high quality learning experience. Classroom Training Introductory level to in-depth, hands-on for laboratory instrumentation and software. Cus
Slide 62: Agilent University
Agilent University Access From Home Page Upgraded customer experience Search and find courses that meet your interests and needs in the format they require. Introduce new eLearning capabilities Recorded and video-based learning Virtual online classes Expanded portfolio Foundational subjects Intermed
Slide 63: Agilent Community
Agilent Community Agilent Community community.agilent.com Get answers. Share insights. Build connections. Collaborate - Ask and answer questions. Connect - Interact with other Agilent users. Discover - Find relevant discussions, documents, and videos. Share - Contribute your insights. 63 MassHunter
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