《LabSolutions LCMS Operators Guide》

仪器资料 · 发表于 2018-2-4 22:27:38

1 What is LabSolutions?
1.1 Features...............................................................................................................1
1.2 Basic Knowledge .................................................................................................2
1.3 File Formats.........................................................................................................6
1.3.1 Method Files.......................................................................................................6
1.3.2 Data Files ...........................................................................................................6
1.3.3 Report Format Files............................................................................................7
1.3.4 Batch Files .........................................................................................................7
1.3.5 UV Spectrum Files .............................................................................................7
1.3.6 Other Files..........................................................................................................7
2 Data Acquisition
2.1 [Data Acquisition] Window ...................................................................................9
2.1.1 Open the [Data Acquisition] Window..................................................................9
2.1.2 [Data Acquisition] Window Description............................................................. 11
2.2 Enter Data Acquisition Parameters....................................................................12
2.2.1 Switch Between the Displays of Instrument Parameters View......................... 12
2.2.2 Set the LC Instrument Parameters...................................................................12
2.2.3 Set the MS Instrument Parameters..................................................................13
2.2.4 Save Data Acquisition Settings in a Method File..............................................21
2.2.5 Analytical Instrument Startup ...........................................................................22
2.3 Data Acquisition Preparation .............................................................................23
2.3.1 Monitor the Chromatograms and Instrument Status Curves............................ 23
2.3.2 Auto-Purge the Pump and Autosampler........................................................... 27
2.3.3 Check the Baseline ..........................................................................................29
2.3.4 Calculate the Baseline Slope (Slope Test).......................................................30
2.3.5 Check the Condition of Consumables (System Check) ...................................31
2.3.6 Control Toolbar ................................................................................................33
2.3.7 Instrument Monitor ...........................................................................................35
2.4 Plot.....................................................................................................................36
2.5 Single Run .........................................................................................................36
2.5.1 Execute Single Run..........................................................................................36
2.5.2 Change the End Time During Data Acquisition................................................38
2.5.3 Stop Single Run ...............................................................................................38
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2.6 Check Analysis Results During Data Acquisition (Snapshot)............................ 39
2.6.1 Update Snapshots............................................................................................ 39
2.7 Automatic Instrument Startup............................................................................ 40
2.8 Automatic Instrument Shutdown........................................................................ 41
3 Realtime Batch
3.1 Display Batch Tables......................................................................................... 43
3.2 Create Batch Tables.......................................................................................... 43
3.2.1 Batch Table Wizard.......................................................................................... 43
3.2.2 Edit Batch Tables ............................................................................................. 50
3.2.3 Batch Table Parameters .................................................................................. 52
3.3 Data Acquisition Using Batch Tables ................................................................ 54
3.3.1 Partial Execution of a Batch Table ................................................................... 54
3.3.2 Stop Realtime Batch ........................................................................................ 55
3.3.3 Pause Realtime Batch to Edit the Batch Table ................................................ 56
3.4 Automation of Data Acquisition Operations....................................................... 57
3.4.1 Check Baseline Stability Before Data Acquisition (Baseline Check)................ 58
3.4.2 Start Data Acquisition at a Specified Date and Time (Startup) ........................ 58
3.4.3 Shutdown Analytical Instruments After Data Acquisition (Shutdown) .............. 59
3.4.4 Print a Summary Report................................................................................... 61
3.4.5 Background Data File....................................................................................... 62
3.4.6 Bracket Quantitation......................................................................................... 63
3.4.7 Custom Calculation Function ........................................................................... 64
3.5 Data Acquisition Using the Batch Queue Function............................................ 65
3.5.1 Register Batch Files to the Batch Queue......................................................... 66
3.5.2 Change the Batch Queue Order or Delete Batch Files .................................... 67
3.5.3 Priority Batch.................................................................................................... 69
3.6 Create a Calibration Curve to Quantitate an Unknown Sample ........................ 70
3.6.1 Edit the Data Processing Parameters .............................................................. 70
3.6.2 Edit Batch Tables ............................................................................................. 71
3.6.3 Data Acquisition Using Batch Tables ............................................................... 78
3.6.4 Check the Quantitation Results........................................................................ 79
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Contents
4 Calibration Curves
4.1 Calibration Curves by Postrun Batch.................................................................81
4.1.1 Edit the Data Processing Parameters .............................................................. 81
4.1.2 Edit Batch Tables .............................................................................................82
4.1.3 Postrun Analysis Using Batch Tables .............................................................. 86
4.1.4 Check Calibration Curves.................................................................................87
4.2 [Calibration Curve] Window ...............................................................................88
4.2.1 [Calibration Curve] window Description............................................................88
4.2.2 Make Calibration Curves in the [Calibration Curve] Window............................ 89
5 Data Analysis
5.1 [Data Analysis] Window .....................................................................................95
5.1.1 Open the [Data Analysis] Window....................................................................95
5.1.2 [Data Analysis] Window Description................................................................. 97
5.2 Peak Integration Parameters ...........................................................................100
5.2.1 Peak Integration of Detected Peaks...............................................................100
5.2.2 Remove Unwanted Peak Integration..............................................................101
5.2.3 Analyze Tailing Peaks....................................................................................103
5.2.4 Manual Peak Integration ................................................................................105
5.2.5 Remove Manual Peak Integration ..................................................................111
5.2.6 Overlay Data in the Analysis Sub-window......................................................111
5.3 Peak Identification Parameters........................................................................113
5.4 Quantitative Parameters ..................................................................................115
5.4.1 External Standard Method ............................................................................. 115
5.4.2 Internal Standard Method............................................................................... 117
5.4.3 Standard Addition Method..............................................................................119
5.4.4 Corrected Area Normalization Method...........................................................121
5.4.5 Grouping ........................................................................................................123
5.4.6 Calibration Curve for Exponential Calculation................................................ 124
5.4.7 Standard Concentration Factor ......................................................................125
5.4.8 Reference Standard ID and Correction Factor...............................................126
5.5 Compound Table .............................................................................................128
5.5.1 Compound Table Wizard................................................................................128
5.5.2 Compound Table from the Peak Table ..........................................................130
5.5.3 Compound Table Retention Times Using the Mouse.....................................132
5.5.4 Directly Edit the Compound Table.................................................................. 134
5.6 Column Performance Parameters ...................................................................136
5.7 Save (Export) to Method Files .........................................................................138
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6 PDA Data Analysis
6.1 [PDA Data Analysis] Window .......................................................................... 139
6.1.1 Open the [PDA Data Analysis] Window ......................................................... 139
6.1.2 [PDA Data Analysis] Window Description ...................................................... 140
6.1.3 Display Chromatograms Extracted from [Contour View]................................ 142
6.1.4 Display Spectra Extracted from [Contour View] ............................................. 143
6.1.5 Manipulate Extracted Chromatograms and Spectra ...................................... 144
6.2 Register Chromatograms ................................................................................ 145
6.2.1 Register Chromatograms to the Multi-Chromatogram Table ......................... 145
6.2.2 Peak Integration Parameters ......................................................................... 147
6.3 Register Spectra.............................................................................................. 147
6.3.1 Register Spectra to the Spectrum Table ........................................................ 147
6.3.2 Calculate Spectrum Similarity ........................................................................ 150
6.3.3 Create a Spectrum File .................................................................................. 152
6.4 UV Spectrum Library ....................................................................................... 154
6.4.1 Create a Library File....................................................................................... 154
6.4.2 Register a UV Spectrum to the Library File.................................................... 155
6.4.3 Edit a Library File ........................................................................................... 158
6.5 Specify a Compound From a Spectrum .......................................................... 160
6.5.1 Identify Peaks by Spectrum Similarity............................................................ 160
6.5.2 Use [Library Search] to Search for Spectra ................................................... 163
6.5.3 Spectrum Conditions of the Search Target .................................................... 165
6.6 Peak Purity Analysis........................................................................................ 166
6.6.1 Peak Purity Calculation Parameters .............................................................. 166
6.6.2 Displaying Calculation Results....................................................................... 167
6.7 Print PDA Data Analysis Results..................................................................... 171
6.7.1 Open the [Report] Window............................................................................. 171
6.7.2 Open Report Format Files.............................................................................. 172
6.7.3 Edit PDA Report Format ................................................................................ 175
6.7.4 Preview Before Printing.................................................................................. 184
6.7.5 Save Report Format Files .............................................................................. 185
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7 MS Data Analysis
7.1 [MS Data Analysis] Window.............................................................................187
7.1.1 Open the [MS Data Analysis] Window ........................................................... 187
7.1.2 [MS Data Analysis] Window Description ........................................................189
7.2 Display Chromatograms and Spectra..............................................................191
7.2.1 Spectra from [Chromatogram View]............................................................... 191
7.2.2 Chromatograms from [Spectrum View] ..........................................................192
7.2.3 Display Chromatograms and Spectra from the Compound Table.................. 193
7.2.4 Change the [Chromatogram View] Display Mode ..........................................195
7.2.5 Change the [Spectrum View] Display Mode................................................... 199
7.2.6 Display Chromatograms from the Fragment Table and MIC Table................200
7.2.7 Average/Subtraction Processing on Spectra..................................................204
7.2.8 Manual Average/Subtraction Processing on Spectra.....................................206
7.2.9 Add Spectra to the Spectrum Process Table ................................................. 208
7.3 Qualitative Processing .....................................................................................211
7.3.1 Qualitative Peak Integration ...........................................................................211
7.3.2 Manual Qualitative Peak Integration .............................................................. 215
7.3.3 Check Peak Integration Results in the Peak Table........................................ 219
7.3.4 MS Spectrum Library Searches .....................................................................220
7.3.5 Check the Library Search Results..................................................................226
7.4 Quantitative Processing...................................................................................227
7.4.1 Edit Quantitative Parameters and Compound Tables....................................227
7.4.2 Quantitative Processing on Chromatograms..................................................229
7.4.3 Calibration Curves..........................................................................................230
7.4.4 Check Quantitative Results on the [Compound] Tab .....................................232
7.4.5 Change the [Compound] Tab Display ............................................................ 233
7.4.6 Manual Quantitative Peak Integration ............................................................ 234
7.4.7 Manual Peak Identification .............................................................................237
7.5 Save Method Files ...........................................................................................240
7.6 Use the "Compound Table Wizard" .................................................................241
7.7 Use a Spectrum for Peak Identification ...........................................................245
7.8 Create the SIM Table Automatically ................................................................248
7.9 Print Data Acquisition Results .........................................................................249
7.9.1 Print a Graph Image.......................................................................................249
7.9.2 Print Using a Report Format...........................................................................251
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8 Report Function
8.1 Print Reports in Batch Processing................................................................... 253
8.1.1 Change the Default Report Format File ......................................................... 254
8.2 Print Data Processing Results......................................................................... 255
8.3 Edit Report Format Files.................................................................................. 256
8.4 Create a Report Format File............................................................................ 261
8.4.1 Types of Report Items.................................................................................... 264
8.5 Edit Report Items............................................................................................. 265
8.5.1 Chromatogram Properties.............................................................................. 265
8.5.2 Change the Chromatogram Display Scale..................................................... 266
8.5.3 Display the Instrument Status and Gradient Curve........................................ 267
8.5.4 Edit Sample Information Display .................................................................... 268
8.5.5 Display the Background File .......................................................................... 269
8.5.6 Attach a Specific Chromatogram to the Report Format ................................. 270
8.5.7 Edit the Quantitative Results Table................................................................ 271
8.5.8 Edit the Numeric Value Format in the Quantitative Results Table ................. 272
8.5.9 Edit Sample Information................................................................................. 273
8.5.10 Edit Calibration Curve Information ................................................................. 274
8.5.11 Change the Color and Line Width of Overlaid Chromatograms..................... 275
8.5.12 Edit the Statistical Results Table.................................................................... 276
8.5.13 Edit the Measurement Results Table ............................................................. 277
8.5.14 Change the Display of Chromatograms and Results Tables ......................... 279
8.6 Report Layout.................................................................................................. 279
8.6.1 Change the Item Position and Number of Pages........................................... 279
8.6.2 Use the Grid ................................................................................................... 281
8.6.3 Headers and Footers ..................................................................................... 282
8.6.4 Paper Size and Margin................................................................................... 283
8.7 Other Reports .................................................................................................. 283
9 Tuning
9.1 [MS Tuning] Window ....................................................................................... 285
9.1.1 Open the [Data Acquisition] Window.............................................................. 285
9.1.2 [MS Tuning] Window Description ................................................................... 286
9.2 Auto-Tuning..................................................................................................... 286
9.2.1 Execute Auto-Tuning...................................................................................... 287
9.2.2 Check Tuning Results .................................................................................... 289
9.2.3 Repeat Auto-Tuning ....................................................................................... 290
9.3 Manual Tuning................................................................................................. 291
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Contents
10 Method Optimization
10.1 Process Flow from Method Optimization to Quantitation.................................293
10.2 Optimize Methods by Specifying Only m/z Values for Precursor Ions.............295
10.2.1 Prepare the Sample ....................................................................................... 295
10.2.2 Open the [Data Acquisition] Window.............................................................. 295
10.2.3 Optimize Method ............................................................................................296
10.2.4 Display Optimization Results..........................................................................299
10.3 Check Compound Retention Times.................................................................299
10.3.1 Prepare for Data Acquisition ..........................................................................299
10.3.2 Create a Method File for Column Analysis.....................................................299
10.3.3 Execute Single Run........................................................................................301
10.4 Set Retention Times in the Compound Table..................................................302
10.4.1 Open the [MS Data Analysis] Window ........................................................... 302
10.4.2 Load Data Files ..............................................................................................302
10.4.3 Set Retention Times in the Compound Table ................................................303
10.4.4 Save (Export) the Compound Table to a Method File ....................................306
10.5 Update Measurement Times in MRM Events ..................................................307
10.5.1 Open the [Data Acquisition] Window.............................................................. 307
10.5.2 Update Measurement Times in MRM Events................................................. 308
10.5.3 Check Updated Results .................................................................................309
10.5.4 Save to Method Files .....................................................................................309
10.6 Create a Calibration Curve and Perform Quantitative Calculations.................310
10.6.1 Set Calibration Curve Parameters in a Method File .......................................310
10.6.2 Create a Batch Table ..................................................................................... 312
10.6.3 Start Realtime Batch ......................................................................................313
10.6.4 Check Quantitative Results in the Quant Browser .........................................313
10.7 Reoptimize Previously Optimized Methods .....................................................315
10.7.1 Prepare the Sample ....................................................................................... 315
10.7.2 Change the Method File for Flow Injection Analysis ...................................... 315
10.7.3 Optimize Method ............................................................................................317
10.7.4 Restore Method File for Column Analysis and Confirm Retention Times ...... 320
10.7.5 Update Measurement Times for MRM Events in Methods.............................320
11 Automatic MS/MS
11.1 Perform Measurements by Automatic MS/MS.................................................321
11.2 Check Data Measured by Automatic MS/MS ..................................................325
11.2.1 Load Data Files ..............................................................................................325
11.2.2 Change the Tree Display Content.................................................................. 326
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12 Quant Browser
12.1 [Quant Browser] Window................................................................................. 329
12.1.1 Open the [Quant Browser] Window................................................................ 329
12.1.2 [Quant Browser] Window Description ............................................................ 331
12.2 Check Quantitative Results in the Quant Browser .......................................... 332
12.2.1 Open Batch Files............................................................................................ 332
12.2.2 Open Data Files ............................................................................................. 335
12.2.3 [LC Data] and [MS Data] Display Modes ....................................................... 336
12.2.4 Change the Detector ...................................................................................... 337
12.2.5 Check Spectra from [Chromatogram View].................................................... 338
12.3 Postrun Analysis of Multiple Data.................................................................... 339
12.3.1 Edit the Compound Table .............................................................................. 339
12.3.2 Edit [Quantitative Results View] ..................................................................... 340
12.3.3 Change Peak Integration Parameters............................................................ 342
12.3.4 Calibration Curve Correction.......................................................................... 344
12.3.5 Export the Quantitative Results...................................................................... 346
12.4 Print Quantitative Results ................................................................................ 347
13 Data Browser
13.1 Open the [Data Browser] Window ................................................................... 349
13.1.1 [Data Browser] Window Description............................................................... 355
13.2 Adjust Layouts................................................................................................. 356
13.2.1 Adjust Display Layouts................................................................................... 356
13.2.2 Change the Contents of Cells ........................................................................ 358
13.2.3 Connect Cells................................................................................................. 359
13.3 Cell Fixed Function.......................................................................................... 360
13.3.1 Use the Cell Fixed Function ........................................................................... 360
13.4 Compare Data ................................................................................................. 361
13.4.1 Display the Chromatograms from Different Detectors in the Same Cell ........ 361
13.4.2 Change the Chromatogram Display Mode..................................................... 363
13.4.3 Display or Hide the Chromatogram................................................................ 365
13.4.4 Display Multiple Chromatograms in the Same Cell........................................ 367
13.4.5 Time Compensation ....................................................................................... 368
13.4.6 Load a Data File in Multiple Cells................................................................... 370
13.4.7 Link Content Between Cells ........................................................................... 374
13.4.8 Peak Integration on Chromatograms ............................................................. 376
13.5 Print a Browser Report .................................................................................... 383
13.5.1 Print All of the Cells........................................................................................ 383
13.5.2 Print Selected Cells........................................................................................ 384
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14 Data Comparison
14.1 Open the [Data Comparison] Window .............................................................385
14.2 [Data Comparison] Window Description ..........................................................386
14.3 Overlay Multiple Data ......................................................................................387
14.4 Perform Calculations on Chromatograms........................................................388
15 Appendix
15.1 Operation Problems.........................................................................................391
15.1.1 Help................................................................................................................391
15.1.2 Online Manuals ..............................................................................................392
15.2 Common Screen Operations ...........................................................................394
15.2.1 Resize the View .............................................................................................394
15.2.2 Customize Windows.......................................................................................395
15.2.3 Customize Assistant Bars ..............................................................................397
15.2.4 Customize Toolbars .......................................................................................398
15.2.5 Copy Sub-Windows to the Clipboard .............................................................399
15.3 Common File Operations.................................................................................401
15.3.1 Double-Click Files in the [Data Explorer] Sub-window...................................401
15.3.2 Drag-and-Drop Files from the [Data Explorer] Sub-Window .......................... 403
15.3.3 Batch Table File Operations...........................................................................405
Index ............................................................................................407