安捷伦6410液质联用资料 New Era in LC-MS Quantitative Analysis(Agilent MassHunter Workstation ).ppt

1、New Era in LC/MS Quantitation Agilent Restricted,May 31, 2006,Page 1,New Era in LC/MS QuantitativeAnalysis,Agilent 6410 Triple Quad LC/MS Agilent MassHunter Workstation Agilent Technologies, Inc. Life Sciences and Chemical AnalysisFrank Kuhlmann Senior Scientist LC/MS Software Development ASMS 2006,

2、 31-May-2006,New Era in LC/MS QuantAnalysis Agilent Restricted,May 31, 2006,Page 2,Program,Agilent 6410 QQQ Hardware 10 min. Performance, Reliability, Ease-of-Use, Cost of Ownership Agilent MassHunter Workstation Software 30 min. Fast Learning Curve, Ease-of-Use, Productivity, Reporting Acquisition

3、Software Quantitative Analysis Software Features - Life Demos Batch-At-A Glance User Interface and Navigation Quant Method Editor Outlier Flagging and Filtering on over 20 Parameters Parameter-less MSMS Integrator w/ built-in peak validation Curve Fit Assistant and other Productivity Tools Powerful

4、reporting based on Excel 2003 Pro and XML - Life Demo Future 21CFRPart 11 Compliance Automated MRM Acquisition Method Development Support of all Agilent MS instrumentation (LC/MS, GC/MS, ICP/MS) Questions,+,=,New Era in LC/MS Quantitative Analysis,New Era in LC/MS QuantAnalysis Agilent Restricted,Ma

5、y 31, 2006,Page 3,Program,Agilent 6410 QQQ Hardware 10 min. Performance, Reliability, Ease-of-Use, Cost of Ownership Agilent MassHunter Workstation Software 30 min. Fast Learning Curve, Ease-of-Use, Productivity, Reporting Acquisition Software Quantitative Analysis Software Features - Life Demos Bat

6、ch-At-A Glance User Interface and Navigation Quant Method Editor Outlier Flagging and Filtering on over 20 Parameters Parameter-less MSMS Integrator w/ built-in peak validation Curve Fit Assistant and other Productivity Tools Powerful reporting based on Excel 2003 Pro and XML - Life Demo Future 21CF

7、RPart 11 Compliance Automated MRM Acquisition Method Development Support of all Agilent MS instrumentation (LC/MS, GC/MS, ICP/MS) Questions,+,=,New Era in LC/MS Quantitative Analysis,New Era in LC/MS QuantAnalysis Agilent Restricted,May 31, 2006,Page 4,?,For food safety, environmental, chemical, for

8、ensics, pharmaceutical and metabolomics markets,High analytical performance Reliability Ease of use Low cost of ownership,What are the biggest issues which customers face in QQQ LC/MS/MS Quantitation HARDWARE,Design Objectives for the 6410 Triple Quad LC/MS,New Era in LC/MS QuantAnalysis Agilent Res

9、tricted,May 31, 2006,Page 5,Performance Bentazon Herbicide 100 fg LOQ,Femtogram sensitivitywith excellentreproducibility,MRM Parameters: 3 transitions 100msec dwell/transition 315msec cycle time 239.8-238.9 (precursor ion) 239.8-132.0 (quantifier ion) 239.8-196.8 (qualifier ion),New Era in LC/MS Qua

10、ntAnalysis Agilent Restricted,May 31, 2006,Page 6,Performance Reserpine in Coffee 160 fg LOQ,New Era in LC/MS QuantAnalysis Agilent Restricted,May 31, 2006,Page 7,Reliability - Agilent 6410 Triple Quad LC/MS,Patented Orthogonal Ion Source Designs Superior handling of any flow rate and high matrix sa

11、mples No X-Y-Z adjustment Agilent Quality Engineering Heritage Stable Software and Firmware due to Extensive Stress Testing Leverage of Proven Designs from Quad and Trap Ion Optics, Vacuum System, Electronics Shared components with Q-TOF and Single Quad Less parts, better supportability,New Era in L

12、C/MS QuantAnalysis Agilent Restricted,May 31, 2006,Page 8,Ease of Use - Agilent 6410 Triple Quad LC/MS,Autotune that truly works and ensures top performance Built-in Calibrant Delivery System Automatic Generation of Ion Breakdown Profiles Determine optimum Collision Energies for each transition Ion

13、Optics and Collision Cell Design with broad mass transmission Only very few parameters to optimize,Collision Energy V,Fragment 1,Fragment 2,Abundance,New Era in LC/MS QuantAnalysis Agilent Restricted,May 31, 2006,Page 9,Low Cost of Ownership - 6410 Triple Quad LC/MS,30 50 % lower cost than competiti

14、ve triple quads !,Ion Pulser,Turbo 2,Octopole 1,DC Quad,Rough Pump,Turbo 1,Turbo 1,Turbo 1,Quad Mass Filter (Q1),Collision Cell,Lens 1 and 2,Octopole 2,QQQ Analyzer,QTOF Analyzer,Orthogonal Ion Source Quadrupole Ion Optics Vaccuum System,New axial accelerationcollision cell design,Leveraging HW desi

15、gn between QQQ, Q-TOF, Q and Trap Agilent low cost high quality engineering,New Era in LC/MS QuantAnalysis Agilent Restricted,May 31, 2006,Page 10,Program,Agilent 6410 QQQ Hardware 10 min. Performance, Reliability, Ease-of-Use, Cost of Ownership Agilent MassHunter Workstation Software 30 min. Fast L

16、earning Curve, Ease-of-Use, Productivity, Reporting Acquisition Software Quantitative Analysis Software Features - Life Demos Batch-At-A Glance User Interface and Navigation Quant Method Editor Outlier Flagging and Filtering on over 20 Parameters Parameter-less MSMS Integrator w/ built-in peak valid

17、ation Curve Fit Assistant and other Productivity Tools Powerful reporting based on Excel 2003 Pro and XML - Life Demo Future 21CFRPart 11 Compliance Automated MRM Acquisition Method Development Support of all Agilent MS instrumentation (LC/MS, GC/MS, ICP/MS) Questions,+,=,New Era in LC/MS Quantitati

18、ve Analysis,New Era in LC/MS QuantAnalysis Agilent Restricted,May 31, 2006,Page 11,Learning Curve Ease of Use Productivity in Data Processing Reporting Interoperability,Design Objectives for MassHunter Workstation SW,?,What are the biggest issues which customers face in QQQ LC/MS/MS Quantitation SOF

19、TWARE,New Era in LC/MS QuantAnalysis Agilent Restricted,May 31, 2006,Page 12,Agilent MassHunter Workstation Software,MassHunter Acquisition Software,MassHunter Qualitative Analysis Software,MassHunter Quantitative Analysis Software,Custom Reporting based on Excel 2003 and XML technology,Adressing th

20、e Need,MassHunter Qualitative Analysis Software,New Era in LC/MS QuantAnalysis Agilent Restricted,May 31, 2006,Page 13,Agilent MassHunter Workstation Software,Completely new Mass Spectrometry SW,Integrated system control of all LC and MS (QTOF, QQQ, TOF) operating parameters,Next Generation Software

21、 for LC/MS Quantitative Analysis,Uncompromising use of industry standards (dotNET) and open architecture (XML) Powerful functional Graphical User Interfaces Enables straightforward integration into existing IT environments,New Era in LC/MS QuantAnalysis Agilent Restricted,May 31, 2006,Page 14,Agilen

22、t MassHunter Workstation Software,Flat User Interface = Ease-of-Use Minimize switching of Views tosee all relevant information At-A-Glance Avoiding pop-up dialog boxes which float aboveand prevent access to important information underneath Minimize Mouse Travel and Mouse Clicks,User Interface Design

23、 Concepts,User Interface designed for Application Task-Flow = Learning Curve Dynamic linking of information which is associated with a compound Task Editors which allow to focus on sub-tasks in the workflow Productivity Tools to ease repetitive and time-consuming tasks,New Era in LC/MS QuantAnalysis

24、 Agilent Restricted,May 31, 2006,Page 15,Agilent MassHunter Acquisition SW Acq Mode,System Diagram,Instrument Actuals/Status (configurable),Real-Time Spec/Chro Display,Method Editor LC + MS !,Worklist (Sequence),Flat User Interface All Info At-A-Glance,New Era in LC/MS QuantAnalysis Agilent Restrict

25、ed,May 31, 2006,Page 16,Agilent MassHunter Acquisition SW Tune Mode,Tune MassProfiles,Parameter Ramps,Manual Tune Parameter Editor + Auto Tune,Flat User Interface All Info At-A-Glance,New Era in LC/MS QuantAnalysis Agilent Restricted,May 31, 2006,Page 17,Agilent MassHunter Quantitative Analysis SW,U

26、nprecedented Productivityin Processing and Reviewing large multi-compound batches,Quant Engine based on the powerful and provenGC/MS Quant Engine, augmented for MS/MS Support of Qualifier Ions (now MS/MS) Support of Surrogates and Matrix Spikes Support of over 20 Outlier criteria Powerful, yet Easy-

27、to-Use for the most common MRM quantitation Using XML Database to store method and results Powerful Reporting using Excel 2003 Professional,New Era in LC/MS QuantAnalysis Agilent Restricted,May 31, 2006,Page 18,Agilent MassHunter Quant SW - Batch-At-A-Glance,Batch Table,Compound Information (Chroms

28、+ Specs),Calibration Curve + Curve Fit Assistant,Sample- or Compound-Centric Orthogonal Navigation,Context- located Toolstrips,Demo,New Era in LC/MS QuantAnalysis Agilent Restricted,May 31, 2006,Page 19,Agilent MassHunter Quant SW Method Editor,Columns which need entry are marked blue,New Era in LC/

29、MS QuantAnalysis Agilent Restricted,May 31, 2006,Page 20,Agilent MassHunter Quant SW Quant Method,Compound Info Compound Name Retention Time Time Segment Precursor Ion Fragment Ion Sample Type Scan Type (MRM, MS, .),Acquisition Method,Quant Method,Whats left ? Target/ISTD Assignment Concentration Se

30、tup OPTIONAL: Outlier Setup,Demo,New Era in LC/MS QuantAnalysis Agilent Restricted,May 31, 2006,Page 21,Parameter-Less Integrator w Peak Validation,Parameter-LessMSMS Integrator,Traditional derivative-basedIntegrator,Missed Peaks,Bad Baseline,Addition.Peaks,Traditional derivative-based integrators n

31、eed tedious adjustment of integration parameters perform poorly near the Lower Limit of Quantitation need to apply smoothing to work,New Era in LC/MS QuantAnalysis Agilent Restricted,May 31, 2006,Page 22,Parameter-Less Integrator w Peak Validation,New parameter-lessMSMS Integrator does not have ANYp

32、arameters discriminates betweenpeaks and spikes integrates correct fromlowest to highest conc. virtually eliminates manual integration,Performance over 4 orders of magnitude,New Era in LC/MS QuantAnalysis Agilent Restricted,May 31, 2006,Page 23,Parameter-Less Integrator w Peak Validation,New paramet

33、er-lessMSMS Integrator does not needsmoothing !,Comparison with and without smoothing,5 inj. of 670 fg ofHomocysteine(transition 136 90 m/z) .,Area 676,Area 717,Area 631,Area 654,Area 623,Area 667,Area 711,Area 741,Area 620,Area 675,RSD 6.7%,RSD 5.4%,Additional Peaks,New Era in LC/MS QuantAnalysis A

34、gilent Restricted,May 31, 2006,Page 24,Parameter-Less Integrator w Peak Validation,New parameter-lessMSMS Integrator validatesPeak Quality based on Peak height Peak area Peak width Peak symmetry Merged peaks to the right or left Level of spikes on a peak Classifies peak quality as Accepted Inspect R

35、ejected Lets you focus on peaksin question !,Merge Valley Height 15 %,Peak Accepted,Merge Valley Height 39 %,Inspect Peak,Merge Valley Height 54%,Peak Rejected,New Era in LC/MS QuantAnalysis Agilent Restricted,May 31, 2006,Page 25,Program,Agilent 6410 QQQ Hardware 10 min. Performance, Reliability, E

36、ase-of-Use, Cost of Ownership Agilent MassHunter Workstation Software 30 min. Fast Learning Curve, Ease-of-Use, Productivity, Reporting Acquisition Software Quantitative Analysis Software Features - Life Demos Batch-At-A Glance User Interface and Navigation Quant Method Editor Outlier Flagging and F

37、iltering on over 20 Parameters Parameter-less MSMS Integrator w/ built-in peak validation Curve Fit Assistant and other Productivity Tools Powerful reporting based on Excel 2003 Pro and XML - Life Demo Future 21CFRPart 11 Compliance Automated MRM Acquisition Method Development Support of all Agilent

38、 MS instrumentation (LC/MS, GC/MS, ICP/MS) Questions,+,=,New Era in LC/MS Quantitative Analysis,New Era in LC/MS QuantAnalysis Agilent Restricted,May 31, 2006,Page 26,Powerful Reporting using Excel 2003 Pro + XML,Choose Report Template Queue up Multiple Reports Choose Printer, PDF, e-mail,Excel is l

39、aunched Template is loaded Results are imported Report is formatted Report is: a) saved as XLS b) OPT: send to Printer c) OPT: saved as PDF d) OPT: E-mailed,Report Results (XML) & Graphics are generated,New Era in LC/MS QuantAnalysis Agilent Restricted,May 31, 2006,Page 27,Easy customization using f

40、amiliar Excel Features,Drag and drop columns from XML results,Add tables and graphics usingtool buttons,Print Preview,Format Headers & Footers using Excel,Use Conditional Formatting for Outlier Flagging,Use Excel Number Formatting,Demo,New Era in LC/MS QuantAnalysis Agilent Restricted,May 31, 2006,P

41、age 28,Program,Agilent 6410 QQQ Hardware 10 min. Performance, Reliability, Ease-of-Use, Cost of Ownership Agilent MassHunter Workstation Software 30 min. Fast Learning Curve, Ease-of-Use, Productivity, Reporting Acquisition Software Quantitative Analysis Software Features - Life Demos Batch-At-A Gla

42、nce User Interface and Navigation Quant Method Editor Outlier Flagging and Filtering on over 20 Parameters Parameter-less MSMS Integrator w/ built-in peak validation Curve Fit Assistant and other Productivity Tools Powerful reporting based on Excel 2003 Pro and XML - Life Demo Future 21CFRPart 11 Co

43、mpliance Automated MRM Acquisition Method Development Support of all Agilent MS instrumentation (LC/MS, GC/MS, ICP/MS) Questions,+,=,New Era in LC/MS Quantitative Analysis,New Era in LC/MS QuantAnalysis Agilent Restricted,May 31, 2006,Page 29,Intranet,Internet,GC,CE,LC,Lab-on-a Chip,GC/MS,MassHunter

44、 Workstation,ICP-MS,UV-vis,Agilent OpenLAB (Laboratory Informatics),21CFR Part 11 Compliance Features 2nd Release,LC-MS,Audit Trail (MassHunter Quantitative Analysis SW) User Management (OpenLAB) Results Revisioning (OpenLAB) Electronic Signatures (OpenLAB) Archiving (OpenLAB),New Era in LC/MS QuantAnalysis Agilent Restricted,