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

Chris Sandy GC/MS Applications Chemist EMEA Technical Marketing Development Team Agilent Technologies UK NACRW July 2013

An Introduction to ‘Target Deconvolution’ – A Powerful New Feature of Agilent’s Mass Hunter Quantitative Software

Agilent Technologies Vendor Seminar 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

AMDIS IS

DRS Workflow : 3 Integrated Processes

Combined quantitative and qualitative HTML uantitative and qu an it uali ua Summary report

Targets are identified by comparison to locked RTs and 1 Quant and 3 Qualifier ion ratios, then quantified using target ion area versus cal table Quant Results ts QEdit MS Chemstation

• n

Deconvoluted target spectra Deconvoluted target spectra te found by AMDIS, searched found by AMDIS, searched AM against NIST MS database d e e

NIST hits ts

NIST MS Search ch AMDIS S deconvolutes e s component AMDIS econvolute de es omponent

• co

spectra and searches target MS spectra and searches target MS database using locked RT and MS nd nd database using locked RT a Library match as qualifiers and rs rs AMDIS Quant Results ts AMDIS IS AMDIS hits MS Chemstation

• n

NIST MS Search ch

DRS Data file review - Chemstation QEDIT

EICs Spectra Target List

MSD Quant EIC AMDIS Quant EIC MSD & AMDIS peak areas and quant results

DRS Report - River Water Extract

Typical processing + reporting g time me ypica al pro pica

• f 1

l pro 1 - cessing + reporting g

• pro

1 1 -2 minutes per data file me m tim m le le

Chemstation (ion ratio) false positive

DRS Report - River Water Extract

Typical processing + reporting g time me ypica al pro pica

• f 1

l pro 1 - cessing + reporting g

• pro

1 1 -2 minutes per data file me m tim m le le

Chemstation (ion ratio) false positive Chemstation (ion ratio) false negative, identified by AMDIS

DRS Report - River Water Extract

Typical processing + reporting g time me ypica al pro pica

• f 1

l pro 1 - cessing + reporting g

• pro

1 1 -2 minutes per data file me m tim m le le

DRS Report - River Water Extract

Typical processing + reporting g time me ypica al pro pica

• f 1

l pro 1 - cessing + reporting g

• pro

1 1 -2 minutes per data file me m tim m le le

Chemstation (ion ratio) positive, identified by AMDIS Chemstation (ion ratio) false positive Chemstation (ion ratio) false negative, 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 7890B5977A
• Better performance with H2 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 Quantitative SW (Quant):

(Target Analysis - Quantitation)

Powerful quantitation engine

Review Batch results - Batch at a Glance Visualize quality outliers Flexible and fully customizable data review

• Compounds at a Glance

Flexible result and report presentation

MH Qualitative SW (Qual):

(Discovery of non-target compounds or features, & Method Development)

Finds compounds

Identifies compounds

• Uses chromatogram and spectra extraction

tools, i.e. deconvolution Searches El Libraries

Full scan TIC of English River Water Extract*

ISTD * Data courtesy of the National Laboratory Service, UK Environment Agency

Would My Application Benefit from MS Deconvolution?

Full scan TIC of Former Hazardous Landfill Site Water Extract

TIC of complex samples may have many overlapping / co-eluting compounds

ISTD

A Single Chromatographic Peak may contain Multiple Components

TIC & Spectrum TIC TIC Component 1 Component 2 Component 3 Components and Mixed Spectra

Deconvoluted components and spectra

Component 1 Component 2 Component 3

Deconvolution Pulls Out Individual Components and their Spectra

TIC Component 1 Component 2 Component 3 Deconvolution

Components and Mixed Spectra

Target Deconvolution Workflow in Mass Hunter Quant SW

Quant Results Targets are identified by comparison to locked RTs and 1 Quant + 3 Qualifier ion ratios, then quantified using Quant ion area versus calibration table

Review results in Mass Hunter Batch-at-a-Glance and Compounds-at-a-Glance Combined quantitative and qualitative ve ned quantitative and qual ned quantitative and qua Target Deconvolution l qua

• n
• n
• n

. rget Tar .pdf rget d Deconvolutio t get df df Summary report

• n

rt rt

MH deconvolutes component spectra and performs spectral matching of deconvoluted spectra vs target MS database using RT Window and Library Match Score as qualifiers

Qualitative Results

All data processing ng All data proce performed roce ed ed essin e roce d within ng in in performe ed d withi w in Mass Hunter Quant SW W TIC

mike_szelewski@agilent.com

Mass Hunter Quant SW - Data Review

Batch-at-a-Glance Compounds-at-a-Glance

Data file review - Mass Hunter Quant Batch-at-a-Glance

Batch Information Compound Information TIC

mike_szelewski@agilent.com

Quant ion uant io EIC

• nt io

IC IC Overlayed ed d Quant EIC and d rlayed d uant EIC Q Qualifier EICs a EIC Cs Cs ‘Head to Tail’ Deconvoluted

d ead to Tail Deconvoluted He component spectrum (top) ed d p) p) ) component spectrum (top p) and reference library spectrum m ence library s (bottom) s ary s m) m)

Expected RT RT

Compound Information Mass Hunter Quant Batch at a Glance with TD

Recognition Window w EIC Window w

Library ry y Match Score from TD D

Data file review - Mass Hunter Quant Compounds-at-a-Glance

Review / compare multiple samples / compounds ds

• mpare multiple samples / co

in a fully customizable UI

• / co

UI UI

Target Deconvolution

Data file review - Mass Hunter Quant Compounds at a Glance Applying outliers to speed data review

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