AMDIS Manual操作手冊

仪器资料 · 发表于 2018-4-23 18:19:55

AMDIS Manual操作手冊
Automated
Mass Spectral
Deconvolution &
Identification
System

Table of Contents
AMDIS — USER GUIDE...........................................................................................................................................i
1 The AMDIS Program.........................................................................................................................................1
1.1 How to Use This User Guide......................................................................................................................1
1.2 Conventions Used in This User Guide.......................................................................................................2
1.3 An Overview of Automated GC/MS Identification by Steve Stein..............................................................2
Previous Work...................................................................................................................................................3
Method...............................................................................................................................................................3
References........................................................................................................................................................3
2 Getting Started..................................................................................................................................................5
2.1 Simultaneously Viewing AMDIS and its Help Window...............................................................................5
2.2 Getting AMDIS into a Known State............................................................................................................6
2.3 Confirm Window and Results Window Overview.......................................................................................6
2.4 Confirm Window Appearance....................................................................................................................8
2.4.1 Chromatogram Display.....................................................................................................................10
2.4.2 Profile Display...................................................................................................................................10
2.4.3 Information Lists................................................................................................................................11
2.4.4 Mass Spectral Display......................................................................................................................11
2.4.5 Changing the Display Range............................................................................................................11
2.5 Results Window Appearance...................................................................................................................12
2.6 Analysis Types Overview.........................................................................................................................13
2.7 Analysis Type - Simple.............................................................................................................................14
2.7.1 Searching the NIST Database..........................................................................................................17
2.8 Analysis Type - Use Retention Time........................................................................................................18
2.9 Analysis Type - RI Calibration/Performance............................................................................................21
2.10 Analysis Type - Use Retention Index Data...........................................................................................24
2.11 Analysis Type - Use Internal Standards for RI.....................................................................................29
2.12 Analysis Type - Use RI Calibr. Data + Internal Std..............................................................................32
2.13 Analysis Type - Performance Check for RI..........................................................................................35
2.14 Recap...................................................................................................................................................39
3 AMDIS Confirm Window..................................................................................................................................40
3.1 Menu Bar..................................................................................................................................................41
3.1.1 File Menu..........................................................................................................................................41
3.1.2 Analyze Menu...................................................................................................................................49
3.1.3 Mode Menu.......................................................................................................................................58
3.1.4 View Menu........................................................................................................................................58
3.1.5 Library Menu.....................................................................................................................................62
3.1.6 Options Menu....................................................................................................................................63
3.1.7 Window Menu...................................................................................................................................66
3.1.8 Help Menu.........................................................................................................................................67
一起下吧Pyaqged ii aw.com
3.2 Button Bar................................................................................................................................................68
3.2.1 Run....................................................................................................................................................68
3.2.2 Rescale.............................................................................................................................................69
3.2.3 Info....................................................................................................................................................69
3.2.4 Arrowheads.......................................................................................................................................69
3.2.5 Manual-On and Manual-Off..............................................................................................................69
3.2.6 Deconv..............................................................................................................................................69
3.3 Data Displays...........................................................................................................................................70
3.3.1 Chromatogram Display.....................................................................................................................70
3.3.2 Profile Display...................................................................................................................................77
3.3.3 Information Lists................................................................................................................................79
3.3.4 Mass Spectral Display......................................................................................................................87
3.4 Display of Multiple Chromatograms.........................................................................................................94
3.4.1 Multiple Chromatograms in Independent Windows..........................................................................94
3.4.2 Two Chromatograms in One Window...............................................................................................95
4 AMDIS Results Window..................................................................................................................................96
4.1 Control Panel............................................................................................................................................97
4.1.1 Analyze.............................................................................................................................................97
4.1.2 Help...................................................................................................................................................97
4.1.3 Done..................................................................................................................................................98
4.1.4 Confirm..............................................................................................................................................98
4.1.5 Print...................................................................................................................................................98
4.1.6 Load Results.....................................................................................................................................98
4.2 Information Lists.......................................................................................................................................99
4.3 Information Tabs...................................................................................................................................100
5 Auxiliary Information.....................................................................................................................................101
5.1 Library Tab............................................................................................................................................102
5.2 Spectra Tab...........................................................................................................................................102
5.3 Settings Tab..........................................................................................................................................103
5.4 Standards Tab.......................................................................................................................................103
5.4.1 External Standard Mode................................................................................................................103
5.4.2 Internal Standard Mode.................................................................................................................104
5.5 QA/QC Tab............................................................................................................................................104
5.5.1 Results...........................................................................................................................................105
5.5.2 Performance..................................................................................................................................108
5.6 S/N Tab.................................................................................................................................................109
5.6.1 Signal.............................................................................................................................................109
5.6.2 Noise..............................................................................................................................................110
5.7 Options Tab...........................................................................................................................................110
6 Analysis........................................................................................................................................................112
一起下吧Pyagqe diii a w.com
6.1 Analysis Types......................................................................................................................................112
6.1.1 Simple............................................................................................................................................113
6.1.2 Use Retention Time.......................................................................................................................114
6.1.3 RI Calibration/Performance............................................................................................................115
6.1.4 Use Retention Index Data..............................................................................................................116
6.1.5 Use Internal Standards for RI........................................................................................................118
6.1.6 Use RI Calibr. Data + Internal Std.................................................................................................119
6.1.7 Performance Check for RI.............................................................................................................121
6.2 Library File Buttons...............................................................................................................................122
6.3 Analysis Settings...................................................................................................................................124
6.3.1 Identif. (Identification) Tab.............................................................................................................125
6.3.2 Instr. (Instrument) Tab...................................................................................................................128
6.3.3 Deconv. (Deconvolution) Tab........................................................................................................132
6.3.4 Libr. (Libraries) Tab........................................................................................................................134
6.3.5 QA/QC (Quality Control) Tab.........................................................................................................135
6.3.6 Scan Sets Tab...............................................................................................................................136
7 Post Analysis Classification of Spectra........................................................................................................138
7.1 Postprocess...........................................................................................................................................138
7.1.1 Structural Classifier........................................................................................................................139
7.1.2 CW Classifier (Chemical Weapons Related Classifiers)...............................................................139
7.1.3 Spectral Similarity..........................................................................................................................140
7.1.4 Compare Data Files.......................................................................................................................141
7.1.5 Viewing Classes.............................................................................................................................142
7.2 Structural Classifiers.............................................................................................................................144
7.3 Varmuza Classification References......................................................................................................146
8 Libraries........................................................................................................................................................147
8.1 Library Types.........................................................................................................................................147
8.1.1 Target Compounds Library (MSL).................................................................................................148
8.1.2 Calibration & Standards Library (CSL)..........................................................................................149
8.1.3 Internal Standards Library (ISL).....................................................................................................150
8.1.4 RI Calibration Data File (CAL).......................................................................................................151
8.1.5 Mass Spectral Transfer File (MSP)................................................................................................151
8.2 Library Editors.......................................................................................................................................152
8.2.1 Build One Library Editor.................................................................................................................153
8.2.2 Library Transfer Editor...................................................................................................................154
8.2.3 Library Editor Features..................................................................................................................156
8.2.4 Compound Information Editor........................................................................................................168
8.2.5 Spectrum Editor.............................................................................................................................170
8.2.6 Combination Editors.......................................................................................................................173
8.3 Using Libraries for AMDIS Calibration Purposes..................................................................................176
一起下吧Pyagqe div a w.com
8.3.1 Creating a Calibration & Standards Library from a Data File........................................................176
8.3.2 Creating a Calibration & Standards Library from the NIST Mass Spectral Database...................177
8.4 Using a Library for Concentration Calculations.....................................................................................179
8.4.1 Calculating a Concentration...........................................................................................................179
8.5 Using the Performance Log to Track Instrument Performance............................................................180
8.6 Viewing a Library...................................................................................................................................181
9 Batch Jobs....................................................................................................................................................182
9.1 Create and Run Job..............................................................................................................................182
9.1.1 Creating a New Job File.................................................................................................................182
9.1.2 Modifying an Existing Job File.......................................................................................................183
9.1.3 Running a Job File.........................................................................................................................184
9.2 Show Results of Last Job......................................................................................................................184
10 Manual Background Subtraction and Manual Deconvolution...................................................................186
10.1 Manual Background Subtraction.......................................................................................................186
10.2 Manual Deconvolution.......................................................................................................................189
10.2.1 Selecting the Model Peak from the Spectrum...............................................................................191
10.2.2 Drawing a Model Shape.................................................................................................................192
10.2.3 Interpreting the Component Display..............................................................................................194
11 How Do I?.................................................................................................................................................196
11.1 System Setup....................................................................................................................................196
11.1.1 How Do I Change the Settings for An Analysis?...........................................................................196
11.1.2 How Do I Find Out What Settings Were Used for the Current Analysis?......................................196
11.2 Data Analysis.....................................................................................................................................196
11.2.1 Analysis Without Retention Index or Retention Time Data (Simple Analysis)...............................197
11.2.2 Analysis With Retention Index Data..............................................................................................197
11.2.3 Analysis With Retention Time Data...............................................................................................197
11.2.4 How Do I Examine an Old Analysis?.............................................................................................197
11.2.5 How Do I Use Data for Calibration and Performance Monitoring?................................................197
11.2.6 How Do I Search the NIST Database with a Component?............................................................197
11.3 Library Maintenance..........................................................................................................................197
11.3.1 How Do I Add Spectra to a Library?..............................................................................................198
11.3.2 How Do I Delete Spectra From a Library?.....................................................................................198
11.3.3 How Do I Edit Spectra or Compound Information in a Library?.....................................................198
11.4 Display Modification...........................................................................................................................199
11.4.1 How Do I Magnify (Zoom) a Plot?..................................................................................................199
11.4.2 How Do I Switch Between Log and Linear Abundance Axis?.......................................................199
11.4.3 How Do I Change Colors and Weight of Lines?............................................................................199
11.4.4 How Do I Find the Exact Position of a Peak?................................................................................200
11.4.5 How Do I Show Components on a Plot?.......................................................................................200
11.4.6 How Do I Change the Data that are Shown or Printed About a Component?...............................200
一起下吧Pyaqged v aw.com
Page vi
12 Compound Classification Analysis............................................................................................................201
13 Glossary....................................................................................................................................................211
14 Formats.....................................................................................................................................................214
14.1 RI Calibration Data File (CAL) Format..............................................................................................214
14.2 Mass Spectral Transfer File (MSP) File Format................................................................................214
15 Text Report Details...................................................................................................................................216
15.1 Laboratory Report..............................................................................................................................216
15.2 Onsite Report.....................................................................................................................................219
16 Contact......................................................................................................................................................222