An Introduction to Target Deconvolution A Powerful New Feature of - PDF document

An Introduction to ‘Target Deconvolution’ – A Powerful New Feature of Agilent’s Mass Hunter Quantitative Software Agilent Technologies Vendor Seminar NACRW July 2013 Chris Sandy GC/MS Applications Chemist EMEA Technical Marketing Development Team Agilent Technologies UK NACRW July 2013

Introduction • Deconvolution Reporting Software (DRS) has been an add-on for GC-MSD Chemstation SW since May 2004. Brain child of Mike Szelewski, LFS • DRS correlates results from 3 separate programs (MS Chemstation, AMDIS and NIST MS Search) • Target Deconvolution (TD) is a new feature of Mass Hunter Quant SW B.06.00, introduced in March 2013 • The entire TD process is contained within Mass Hunter Quant SW

DRS Workflow : 3 Integrated Processes MS Chemstation on AMDIS IS NIST MS Search ch MS Chemstation on AMDIS IS AMDIS AMDIS econvolute S deconvolutes de es omponent e s component co o Targets are identified by spectra and searches target MS spectra and searches target MS MS comparison to locked RTs and 1 NIST MS Search ch database using locked RT a database using locked RT and and nd nd Quant and 3 Qualifier ion ratios, Library match as qualifiers rs rs then quantified using target ion area versus cal table Deconvoluted target spectra Deconvoluted target spectra te found by AMDIS, searched found by AMDIS, searched AM d against NIST MS database e e AMDIS hits Quant Results ts AMDIS Quant Results ts NIST hits ts QEdit Combined quantitative and qualitative HTML uantitative and qu an ua uali it Summary report

DRS Data file review - Chemstation QEDIT EICs AMDIS Quant EIC MSD Quant EIC Spectra MSD & AMDIS peak areas and quant Target List results

DRS Report - River Water Extract Typical processing + reporting ypica pica al pro l pro pro o cessing + reporting g g time tim me me m m of 1 1 - 1 1 -2 minutes per data file le le

DRS Report - River Water Extract Typical processing + reporting ypica pica al pro l pro pro o cessing + reporting g time g tim m me me m of 1 1 - 1 1 -2 minutes per data file le le Chemstation (ion ratio) false positive

DRS Report - River Water Extract Typical processing + reporting ypica pica al pro l pro pro o cessing + reporting g time g tim m me me m of 1 1 1 -2 minutes per data file 1 - le le Chemstation (ion ratio) false positive Chemstation (ion ratio) false negative, identified by AMDIS

DRS Report - River Water Extract Typical processing + reporting ypica pica al pro l pro pro o cessing + reporting g g time tim me m me m of 1 1 -2 minutes per data file 1 1 - le le Chemstation (ion ratio) false positive Chemstation (ion ratio) false negative, identified by AMDIS Chemstation (ion ratio) positive, identified by AMDIS

New Agilent 7890B / 5977 Series GC/MSD What’s new with the 5977 MSD? � Better Performance • Higher Sensitivity Extractor Ion Source • Improved Agilent Vacuum system � More Productivity • Direct Communication 7890B � 5977A • Better performance with H 2 carrier gas • Vent the system faster • Power save (Sleep/Wake) • Helium conservation module • New software revision G1701FA • Mass Hunter Data Acquisition • Both ChemStation and MH Data Analysis

5977A MSD : Mass Hunter Data Acquisition Familiar Look & Feel to MS Chemstation Created data files (.d) may be processed by either Chemstation Data Analysis or Mass Hunter Qual / Quant software

Configure Mass Hunter Data Acquisition for MSD ChemStation Automated Data Processing

Convert MS ChemStation Quant Database to MH Format Chemstation : qdb.mth MH : nnnnn.quantmethod.xml

Convert MS ChemStation Data Files to MH Format - Off-line Batch Mode Once translated , data files may be processed in MS Chemstation or Mass Hunter SW

Target Deconvolution in Mass Hunter Quant B.06.00

Mass Hunter Data Analysis Software Mass Hunter’s 2 main Data Analysis modules have different functions: MH Qualitative SW (Qual): MH Quantitative SW (Quant): (Discovery of non-target compounds or features, & (Target Analysis - Quantitation) Method Development) � Powerful quantitation engine � Finds compounds � Review Batch results - Batch at a Glance � Identifies compounds � Visualize quality outliers � Uses chromatogram and spectra extraction � Flexible and fully customizable data review tools, i.e. deconvolution - Compounds at a Glance � Searches El Libraries � Flexible result and report presentation

Would My Application Benefit from MS Deconvolution? Full scan TIC of English River Water Extract* ISTD * Data courtesy of the National Laboratory Service, UK Environment Agency

Full scan TIC of Former Hazardous Landfill Site Water Extract ISTD TIC of complex samples may have many overlapping / co-eluting compounds

A Single Chromatographic Peak may contain Multiple Components TIC & Spectrum Components and Mixed Spectra TIC TIC Component 1 Component 2 Component 3

Deconvolution Pulls Out Individual Components and their Spectra Components and Mixed Spectra Deconvoluted components and spectra TIC Component 1 Component 1 Component 2 Component 3 Component 2 Deconvolution Component 3

Target Deconvolution Workflow in Mass Hunter Quant SW TIC Targets are identified by MH deconvolutes component spectra All data proce All data processing roce roce e essin ng ng comparison to locked RTs and 1 and performs spectral matching of Quant + 3 Qualifier ion ratios, deconvoluted spectra vs target MS performed performe ed ed ed d within d withi w in in in database using RT Window and then quantified using Quant ion Mass Hunter Quant SW W Library Match Score as qualifiers area versus calibration table Qualitative Results Quant Results Review results in Mass Hunter Combined quantitative and qualitative ned quantitative and qua ned quantitative and qual qua l ve Batch-at-a-Glance and Tar Target Deconvolution rget rget get t Deconvolutio on on on on Compounds-at-a-Glance .pdf . df Summary report df d rt rt

Mass Hunter Quant SW - Data Review Batch-at-a-Glance Compounds-at-a-Glance mike_szelewski@agilent.com

Data file review - Mass Hunter Quant Batch-at-a-Glance Batch Information TIC Compound Information

Compound Information Mass Hunter Quant Batch at a Glance with TD Library ry y Match Score from TD D Quant ion uant io nt io o EIC IC IC Overlayed rlayed ed d Quant EIC and d Q uant EIC EIC a d ‘ Head to Tail’ Deconvoluted He ead to Tail Deconvoluted ed d d Expected RT RT Qualifier EICs Cs Cs component spectrum (top) component spectrum (top p) p) p) ) Recognition Window w and reference library spectrum ence library s ary s s m (bottom) m) m) EIC Window w mike_szelewski@agilent.com

Data file review - Mass Hunter Quant Compounds-at-a-Glance Review / compare multiple samples / compounds ompare multiple samples / co / co o ds in a fully customizable UI UI UI

Data file review - Mass Hunter Quant Compounds at a Glance Applying outliers to speed data review Target Deconvolution Outliers passed Outlier(s) failed

Data file review - Mass Hunter Quant Compounds-at-a-Glance Applying outliers to speed data review Targets with outliers are high-lighted

Full scan TIC of Grape Extract Analyzed using the Agilent RTL (1x) Pesticide Method and the RTLPEST3.L Pesticide library (converted to Mass Hunter .reflibrary.xml format)

Mass Hunter TD Report : Grape Extract

Mass Hunter Quant Target Deconvolution SUMMARY New feature fully integrated into Mass Hunter Quant B.06.00 • • Provides additional confidence in the identification of target analytes by the additional use of deconvoluted full scan mass spectra Legacy MSD Chemstation Methods and data files can be converted for use in MH • • Interactive data review using Mass Hunter Batch-at-a-Glance (BAG) • Rapid data review using Compounds-at- a-Glance (CAG) and Outlier flagging • Very fast .pdf TD reporting of individual samples or entire batch