empower3 a compact user guide - beyontics · 4 dear reader, empower3 is a chromatographic data...
TRANSCRIPT
Arno Simon, Ingo Green
Empower3 A Compact User Guide
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DEAR READER,
Empower3 is a chromatographic data system (CDS), mainly applied in pharmaceutical industries, in the area of life sciences and biotechnology. Due to stringent regulatory and functional requirements as demanded of the industry, most users will con-firm a CDS not to be fully comprehended just along the way. Missing knowledge of the software can be hindering at times for one to fulfill their laboratory duties in a timely manner. Usually CDS operators are happy to have found and be shown a suitable way for using Empower in order to obtain the desired results. Having established such a way, most will consequently adhere to it, despite this not being the best possible way and Empower not being used to its full potential. For example, calculations are still being performed in Excel due to the lack of knowledge about Empowers ability to perform the desired calculation. Or there may be uncertainties of under-standing Empowers method of calculation. Without the neces-sary understanding and familiarity, changes to one’s proven and established routine can result in a lenghty challenge in order to make these changes. During day-to-day laboratory routine, it’s often impossible to find the time for gaining a deeper under-standing of the software and its full scope of functionality. The attendance of training courses, if available, can be regarded as a starting point or a small stepping stone in acquiring soft-ware knowledge. A deeper and lasting understanding can only be achieved with lots of practical and daily laboratory routine. This manual is intended to support you in mastering the use of Empower in a simplified and easy to understandable way. As a compact manual it’s not the intention to create a mirror image of the Empower Online-Help but to provide a user-friendly leitmotif thereby focusing on the essentials.
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Aspects to be considered as relevant and important will be discussed in more detail throughout this book. At various pas-sages, references are made to the producer’s documentation (i.e. Waters), thus avoiding an information overload and keeping the manual as compact as possible. By doing so, this manual serves as a solid help for new Empower users to get started and as a reference for those users already experienced in the routine use of the CDS software. Should you have any suggestions or just like to give feed-back regarding this manual, we look forward hearing from you. Thereby making a valuable contribution in improving and devel-oping this manual further. Sincerely yours, Arno Simon and Ingo Green Any suggestions or feedback can be forwarded to the following e-mail address:
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AT A GL ANCE
1 Editions and Network Architecture ���������������� 15
2 Quickstart-Interface ������������������������������������� 19
3 Project Window ������������������������������������������� 32
4 Data Acquistion �������������������������������������������� 56
5 Data Processing ������������������������������������������� 98
6 Reports ����������������������������������������������������� 222
7 Data Import and Export ������������������������������� 278
8 Configuration Manager ������������������������������� 294
9 Custom Fields �������������������������������������������� 356
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CONTENT
Introduction 14
Editions and Network Architecture 15Empower Personal Edition .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18Empower Workgroup and Enterprise Edition .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18Citrix Terminal Server . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19
Quickstart-Interface 19Accessing the Quickstart-Interface .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22Overview of the QuickStart-Interface .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23
Run Samples .....................................................................................................24Browse Project .................................................................................................27View Data ..........................................................................................................28View Method .....................................................................................................29Show Me ............................................................................................................29
Project Window 32Logon Procedure .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32Empower Online Help .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33Help - Contents . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33Help - Search .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33Overview of Empower Structure . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33Opening Projects . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 34
Project Structure ..............................................................................................34Project Names ...................................................................................................35Project Selection ..............................................................................................35
Structure of Project Window ... . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35Project Window Title Bar ...............................................................................36Tables within the Project Window ...............................................................36
Project Window Menu Bar . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 39Review ................................................................................................................40Compare .............................................................................................................40Preview/Publisher ...........................................................................................40Process ...............................................................................................................40Print ....................................................................................................................40Export .................................................................................................................41
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Alter Sample .....................................................................................................41Process Only Sample Set ...............................................................................41Run Sample .......................................................................................................41
View Filter . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 42Application Preface ........................................................................................42Adjusting Table Columns ................................................................................42Deleting Table Columns ................................................................................44Adding a Table Column ...................................................................................45Saving a View Filter .........................................................................................45Filtering Table Entries .....................................................................................46Creating a Static Filter ....................................................................................47
Data Acquistion 56Run Samples Window .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 57
Overview of the Run Samples Window ......................................................57Online-Plot .......................................................................................................58Most important Instrument Method Setting .............................................59
Instrument Method .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 60Saving of a Method .........................................................................................61
Method Properties .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 62Method Set . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 63Method Set Wizard .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 64Instrument Method Editor . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 65Baseline Monitor . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 67Single Injection .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 68
Setup and Start of a Single Injection .........................................................68Aborting a Single Injection ..........................................................................70
Sample Sets . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70Manual Setup of a Sample Set .....................................................................70New Sample Set Wizard .................................................................................71Formatting a Sample Table ...........................................................................80Sample Sets with Bracketing .......................................................................82
Excursion: Function RF Internal Standard in Empower .. . . . . . . . . 84Editing a Sample Set . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85
Autofill ...............................................................................................................85Alter Sample .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 86Process-Only Sample Sets . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 86
Creating a Process-Only Sample Set ..........................................................87Sample Set Methods .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 91
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Loading a Sample Set Method .....................................................................91Saving a Sample Set as Template ...............................................................92Starting a Sample Set ....................................................................................92Aborting a Running Sample Set ..................................................................93
Data Processing 98The Review Window ... . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 98
Adjusting the Review Window View ..........................................................100The Toolbar of the Review- Window .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100
The Five Main Views of the Review Window ............................................101Result Audit Viewer .......................................................................................103Further Review Navigation Options ...........................................................104Overlay .............................................................................................................104
Integration Parameters . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 111Creating a Processing Method .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 112
Defining a Processing Method Type...........................................................113Defining an Integration Section ...............................................................114Setting of Peak Recognition Parameters .................................................114Defining Peak Exclusion Values ................................................................115Calibration Parameters ................................................................................116Creating a Component Table ......................................................................118Entering Default Amounts ..........................................................................119Defining an Internal Standard ...................................................................119Input of System Suitability Criteria ...........................................................120Saving a Processing Method .......................................................................120
Integration Method Parameters... . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 121Integration ......................................................................................................122Traditional Integration ................................................................................123ApexTrack ........................................................................................................126Purity .................................................................................................................135PDA Library Search .........................................................................................136Components ....................................................................................................136Impurity ............................................................................................................144Peak Ratios (MS Ion Ratios) .........................................................................151Default Amounts/Purity ................................................................................152Named Groups ................................................................................................153Timed Groups .................................................................................................154Suitability ........................................................................................................155
Excursion: Noise and Drift Values in Empower .. . . . . . . . . . . . . . . . . . . . . 156
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Limits ...............................................................................................................162Noise and Drift ...............................................................................................162
Automated Calibration and Quantification .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 164Excurion:Useful Presettings in Review ... . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 166
Manual Calibration and Quantification .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 166Creating a Calibration ..................................................................................166Calculation of Standards .............................................................................169
Results Windows .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170Excursion: Response, RF, Relative Response, Response Factor – What does it mean? .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 171
Calibration Curve .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 174The Calibration Curve ..................................................................................174
Excursion: Internal Standard in Empower .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . 177Saving a Calibration .....................................................................................178Quantifying a Sample ....................................................................................178Saving a Result ...............................................................................................180
Processing via Channels in the Method Set .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 181Excursion: Subtraction of a 2D Blank Value .. . . . . . . . . . . . . . . . . . . . . . . . . . 182
3D Evaluation .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1843D Data in the Review Window ...................................................................1843D Plot .............................................................................................................186Editing Viewing Options ...............................................................................187Contour Plot ...................................................................................................188Chromatograms / Spectra ...........................................................................189Method Set - Save Extracted Channels ....................................................193PDA Processing Method ...............................................................................194Spectral Library ...............................................................................................203Adjusting a PDA Processing Method .........................................................210
Reports 222Report Publisher . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 222Most Relevant Terms .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 222
Report Method ...............................................................................................222Report Publisher ............................................................................................222Report Publisher (Preview) .........................................................................223Report Group ..................................................................................................223
Presenting Individual Results .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 223Loading a different Report Method ...........................................................226Automated Printing of Selected Results ..................................................227
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Creating Reports from Sample Sets Automatically ................................229Editing Existing Report Methods .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 229
Selecting Results and Starting the Preview/Publisher .........................229Report Method Properties ...........................................................................230Illustrating Chromatograms ........................................................................234
Designing Report Methods .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 251Individual Reports .........................................................................................251
General Advices .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 255Grouping .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 256
Composite Groups .........................................................................................256Sorting Order ...................................................................................................257
Excursion: Scalability of Chromatograms in Locked Report Methods .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 260
Peak Table .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 261Creating Tables ..............................................................................................261Modifying Table Properties ..........................................................................261Statistical Functions in Report Tables .....................................................262
Summary Report . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 268Excursion: Sorting and Grouping Options for the Design of Separate Peak Tables .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 269
Printing Reports . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 271Saving Reports as PDF .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 271Global Default Settings .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 272
Data Import and Export 278Importing Data .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 278
Restore Function ............................................................................................278Import Function .............................................................................................279Copy&Paste ......................................................................................................279Drag&Drop .......................................................................................................280Waters Data Converter ..................................................................................280Importing Plate Types ...................................................................................280
Exporting Data .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 281Backup Function .............................................................................................281Export Method ................................................................................................281Export to Text ..................................................................................................288Copy & Paste ....................................................................................................289Archiving of Projects .....................................................................................289
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Toolkit Applications .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 289Migration of Spectral Libraries .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 290
Copying of Spectra from the Source Instance .......................................290Importing Data to the Target Instance.....................................................290
Configuration Manager 294Starting the Configuration Manager . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 294System Policies . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 295Empower Message Center .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 302Default Strings . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 305Copy Preferences .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 306Projects . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 308
Projects in Empower .....................................................................................308Creation ............................................................................................................309Maintaining Projects ....................................................................................313Data Backup ....................................................................................................316Locking and Unlocking of Projects ............................................................322Cloning of Projects ........................................................................................323Global Projects View ......................................................................................324
User Management . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 326User Groups ....................................................................................................327User Types .......................................................................................................330User ...................................................................................................................332
Systems und Nodes .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 340Creating of Empower Nodes .......................................................................340Setting up a new System .............................................................................345Changing the Configuration of Chromatographic Systems ................348Online and Offline State of Chromatographic Systems .......................350
Libraries . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 351System Audit Trail . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 352
Custom Fields 356Introduction .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 356Data Types .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 359Field Types .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 359
Sample Field ....................................................................................................360Sample Set Field as Enum ............................................................................362Result Field .....................................................................................................365Component Field ...........................................................................................369
13
Peak Field ....................................................................................................... 373Interpeak Calculations ............................................................................... 377Calculated Enum Field ................................................................................ 380Intersample Calculation ............................................................................. 382
Index 386
14
INTRODUCTION
This Empower manual is an accurate english translation of the German-language edition from the year 2015. It explains and describes the functions and operations based on Empower Build 3471 Feature Release 2 containing the options PDA and System Suitability. As no fundamental changes have occurred since then, the manual is still valid and suitable for those working with earlier versions of Empower. Added functions which are specific to Empower3 are recognizable by the Empower3 logo at the page margins throughout this book. To preserve the compact character of this manual, any illustra-tions regarding Mass-Spectrometry (MS), Dissolution, Capillary Electrophoresis (CE) and Size Exclusion Chromatography (SEC) as well as special topics on Gas Chromatography (GC) have not been included for this purpose. For the same reason, no illustrations of instrument methods for operating various instrument types or a selection of controlla-ble instruments has been included. The multitude of options for operating / controlling instruments from different vendors has reached an extent which cannot be covered in a compact manual like this. Thus, running the risk of being out of date very quickly. Furthermore, sufficient information is provided by the various vendors themselves and any further re-description in this man-ual not being required. This book has been enhanced with multiple excursions, partially offering more in-depth information on special topics not being covered by the Empower Online-Help as well as answering ques-tions which are frequently forwarded to service provider. Particular functions and fields are displayed completely and in form of a table, thereby facilitating the use of this manual. The Empower software possesses an user-management. When describing the individual roles, we are assuming for the user
Excursion
15
to hold the respective user-rights. During day-to-day labora-tory business, it can happen that certain functions cannot be selected or performed, depending on the assigned or selected User Type. Especially deletion and administrative tasks are not accessible for the regular user. Topics and comments of a certain importance or which provide complementary information are included in appropriate text boxes found inside the page margins or, depending on the vol-ume, within a page-sized frame complementing the respective chapter. Depending on the category (topic or comment) the text box will contain either an exclamation mark or an information symbol.
Project Window
36
Below the window title, as with all other Windows programs is the menu bar (File , Edit , View , Tools , Database and Help) and the toolbar. Here you can find the tools which also can be selected from the menu item Tools . A similar list can be obtained via right mouse click on the pro-ject table. The table itself contains all project data such as chro-matograms, methods and results.The requested information is obtained by selecting a particular tab, which is indicated on top of the table. Alternatively, you can select the menu item View .
3. 7. 1 Project Window Title Bar
In the title bar of a project window the user name and selected user type is displayed beside the current project name and the used database. The user type defines the granted privileges to a user account, e.g. the deletion of data can be denied. Especially, when working with several projects, care should be taken, to always make the correct selection. Otherwise, data acquisition can be performed in the wrong context and data are stored to the wrong project.
3. 7. 2 Tables within the Project Window
Within the project window, the content of 13 different tables can be displayed by clicking on the respective table title.
Structure of Project Window
37
Sample Sets
A Sample Set is a sequence of several injections that were acquired in a set. By double-clicking on a row, the view switches to the Injections table, where a list of all injections is displayed that are part of the selected Sample Set .
Injections
Injections are the acquired chromatographic raw data together with all chromatograms (Channels). One injection can consist of at least one or several Channels . If more than one detector is used during an acquisition, each data signal is stored as a single Channel related to the respective Injection . By double-clicking on a row, the view switches to the Channels table and displays all Channels associated to this Injection .
Channels
A Channel is the most in-depth level of information of the acquired data, i.e. a single chromatogram that has been gener-ated inside a detector and stored electronically. For other sig-nals, such as pressure or temperature curves, separate Channels are created.
Methods
Here, various types of Methods within a project will be displayed.
Method Description Function of the Method
Instrument Method Method for controlling data acquisition
Processing Method Evaluation method
Report Method Method for reporting results
Export Method Method for exporting data
Sample Set Method Method for creating a sample set
Sample Set Method Template Template for sample set methods
Method Set Set for gathering different methods
Project Window
38
Result Sets
Where a Sample Set is processed automatically, a Result Set is generated. A Result Set consists of several single Results that derive from the same Sample Set . By double-clicking on a row, the view switches to the table Results , where all single Results are displayed, that belong to the selected Result Set .
Results
Results are the calculated output of a single Channel.
Peaks
Here, a list of all components within a project, for whom a cal-culation was performed, can be found. Displaying even unknown and missing components.
Fractions
A Fraction is a section of a chromatogram that results from a cut detector signal. After detection, chromatographically sepa-rated compounds from the initial sample solution are collected by Fractions in different vials. These Fractions represent the chromatogram sections. Fractions are always associated to an Injection , thus to a Sample Set .
Sign Offs
Here, electronic signatures can be displayed.
Curves
Here, all calibration Curves of a project are listed within a table. A single row in this table represents a determined calibration Curve of a compound.
View Filters
This table contains all View Filters (database filter) within the project. Using View Filters , the required content, to be displayed in a table, can be diminished selectively.
Project Window Menu Bar
39
Custom Fields
These are all special and user-defined database fields. With Custom Fields , individual formulas can be defined for offering additional calculating options.
Audit Trails
By activating the option Full Audit Trail Support , all changes in a project will be recorded during the creation of a project. Here, date, time, user, action and reason for change (if required) are monitored. The Audit Trail information are listed in the Audit Trail table.
3. 8 Project Window Menu Bar
By using the buttons of the icon bar, all relevant applications can be launched directly from the Project window. The most impor-tant buttons of the icon bar are as follows::
Single objects in a project are described by an identification number. This means a clear
identification is not given by the name of an object, but by the objects‘ ID. E.g. sample sets
with the same name can be created, but they get a different sample set ID. Therefore, when
reporting results it makes sense to always use the respective object IDs. By this, a traceability is
given for all your data and calculations. IDs are assigned consecutively and are therefore unique
within a project . For this reason, it makes sense to describe the project, where the results have
been processed, in order to provide traceability and transparency to your data. Empower projects
themselves do not get an ID. They can only be described clearly by the full project path, if projects
are never moved in the tree.
1 2 3 4 5 6 7 8 9
Data Acquistion
56
4. DATA ACQUISTION
Connecting to a chromatographic system for instrument control and data acquisition via Empower you need to open the Run Samples window.
There are three possible ways to do so, which are as follows:• From the menu bar you can select Tools > Run Samples• With a right mouse click on the project table you can
select Run Samples from the context menu as well• You can choose the respective button in the toolbar. In
case there is more than one system present you will get a list of all available systems.
Please, select a suitable system and confirm your choice with OK . The Run Samples window will be displayed.
Run Samples can be launched from the Project window using the button
Should you intend starting data acquisition immediately after login, you can do so by going directly
into the Empower Start window and subsequently clicking on the Run Samples button. Having done
so, you will be prompted, to select not only a chromatographic system but also an Empower project,
where the measured data can be stored.
Run Samples Window
57
4. 1 Run Samples Window
4. 1. 1 Overview of the Run Samples Window
From the Run Samples window, data acquisition of single injec-tions, sequences and sample sets can be prepared, started and monitored. All relevant methods that are required for testing, can be created in this window. .
The Four Table Views
In the lower left section of the Run Samples window, four dif-ferent tabs can be selected. Single , Samples , Sample Sets and Running .
Data Acquistion
58
Single and Samples
Via the tab Single , a single sample can be analyzed. This function is especially suited for the interactive method creation. Selecting the tab Samples , a sample table will be provided for measuring a series of samples as well as a Sample Set .
Sample Sets
The Sample Set table shows the Sample Set Queue . If multi-ple Sample Sets are to be analyzed after each other, then a list of those sample sets will be displayed in the right processing order. The currently running Sample Set becomes red, subsequent Sample Sets will be displayed in black.
Running
Under the tab named Running you will see a list of injections of a currently running Sample Set . All the measured samples as well as the currently running sample are displayed in red characters. The remaining samples of the run to be measured are displayed in black. In the Running table, you can alter a currently run-ning Sample Set by a right-click with your mouse, selecting Alter Running .
Displaying the Chromatographic System
At the bottom left corner of the Run Samples window, the sta-tus controls are located. Here, you can control and monitor the performance of system components such as pump, column tem-perature, auto-sampler temperature etc. Functionality and the appearance of the window can strongly vary, depending on the instrument being controlled and the driver associated.
4. 1. 2 Online-Plot
In the Run Samples window, on the right-hand side, appears the plot of the real-time chromatogram. With your mouse, sections of the chromatogram can be changed for viewing the chromato-gram in more detail (e.g. zoom-in on baseline) whilst a sample set is running.
With Empower3 , currently plenty of third party instruments can be controlled, i.e. instruments, whe-
re Waters is not the vendor. These instruments are connected to Empower by an own instrument
driver, comparable to printer drivers used by an operating system on your computer. Such a driver
software is developed by the respective instrument vendor, without having any unique guidelines of
how to create such a driver software for Empower. Thus, the composition of instrument methods and
control panels in Run Samples leans on the specific vendor software, for functionality and layout no
unique standard exists.
Because of the high number of currently available instrument drivers and the continuous enhance-
ments for these products a description of drivers that are present on the market when publishing
this manual is neglected. We rather like to refer to the specific vendor documentation that is relea-
sed for every driver and where functionality and operation should be described sufficiently.
Run Samples Window
59
Single and Samples
Via the tab Single , a single sample can be analyzed. This function is especially suited for the interactive method creation. Selecting the tab Samples , a sample table will be provided for measuring a series of samples as well as a Sample Set .
Sample Sets
The Sample Set table shows the Sample Set Queue . If multi-ple Sample Sets are to be analyzed after each other, then a list of those sample sets will be displayed in the right processing order. The currently running Sample Set becomes red, subsequent Sample Sets will be displayed in black.
Running
Under the tab named Running you will see a list of injections of a currently running Sample Set . All the measured samples as well as the currently running sample are displayed in red characters. The remaining samples of the run to be measured are displayed in black. In the Running table, you can alter a currently run-ning Sample Set by a right-click with your mouse, selecting Alter Running .
Displaying the Chromatographic System
At the bottom left corner of the Run Samples window, the sta-tus controls are located. Here, you can control and monitor the performance of system components such as pump, column tem-perature, auto-sampler temperature etc. Functionality and the appearance of the window can strongly vary, depending on the instrument being controlled and the driver associated.
4. 1. 2 Online-Plot
In the Run Samples window, on the right-hand side, appears the plot of the real-time chromatogram. With your mouse, sections of the chromatogram can be changed for viewing the chromato-gram in more detail (e.g. zoom-in on baseline) whilst a sample set is running.
With Empower3 , currently plenty of third party instruments can be controlled, i.e. instruments, whe-
re Waters is not the vendor. These instruments are connected to Empower by an own instrument
driver, comparable to printer drivers used by an operating system on your computer. Such a driver
software is developed by the respective instrument vendor, without having any unique guidelines of
how to create such a driver software for Empower. Thus, the composition of instrument methods and
control panels in Run Samples leans on the specific vendor software, for functionality and layout no
unique standard exists.
Because of the high number of currently available instrument drivers and the continuous enhance-
ments for these products a description of drivers that are present on the market when publishing
this manual is neglected. We rather like to refer to the specific vendor documentation that is relea-
sed for every driver and where functionality and operation should be described sufficiently.
4. 1. 3 Most important Instrument Method Setting
Instrument Method-Push Buttons
Here, you have direct access to the Instrument Method , for mod-ification purposes, as well as the initiation of system equilibra-tion.
In case, this toolbar item is not displayed on the Run Samples screen, it can be faded up using the menu option View > Toolbars > Instrument Method .
Data Processing
136
5. 5. 4 Purity
The Empower function for performing peak purity evaluations is described in section „Peak Purity Control“ on page 211 in detail.
5. 5. 5 PDA Library Search
The Empower function for performing PDA library search is described in section „5. 11. 8 Spectral Library“ on page 203 in detail.
5. 5. 6 Components
On the third tab of the Processing Method all information and definitions are entered for known components. Peak names are assigned, peak identification criteria are set and calibration set-tings defined.
The functions of the single fields can be looked up in the table on the following pages.
Peak identif ication while retention times are unsteady
At unsteady chromatographic conditions retention times tend to wander or fluctuate. For compensating this effect Empower offers the option to update retention times.
Integration Method Parameters
137
You can find the field Update RT on the Components tab of the Processing Method . Here, you can define how retention times should be updated. Selecting Replace the present retention time is simply replaced by the new one. With Average a mean value is calculated for all previous time values and the current one. The entries in the Component Table are still kept, whereas the time values for the calibration curve are updated as well.
Global Function Components Tab Description
Average By (None, Amount, Level) Defines the type of averaging standard injections for crea-
ting a calibration curve.
None Amount Level
Update RT (Never, Replace, Replace Stds, Average, Average Stds):
Defines whether retention time values included in the
calibration should be adjusted for changing retention
times. This feature requires a sufficient distance between
the peaks to avoid misassignments.
RT Windows (%) Defines the retention range in percent of the retention
time of the respective peak.
CCalRef 1 Offers the possibility to define one component of the
Processing Method as reference for interpeak calculations.
This reference can then be referred to in Custom Field formulas.
RT Reference Used to Name Unnamed Peaks by RRT
Offers the possibility to name unknown peaks by the rela-
tive retention time. For assigning peak names to unknown
peaks in this way only a reference component needs to be
selected here.
Selecting Replace or Average the Unknowns are taken into consideration as well. Here for each
channel, that is processed, a new Calibration ID and a new Cal Curve ID are generated, as for each
retention time update for the calibration curve a new curve is created. However, selecting Replace
Stds or Average Stds IDs are kept for the whole Result Set .
Data Processing
138
Assigning Names to Unkown Peaks
In Empower2 , unknown peaks have been listed in the peak table, but never assigned with a name. In contrast, Empower3 offers now a function to automatically assign a name. This name includes the relative retention time (RRT) of one peak, which can be defined by a reference peak.
It is enough to select one single component to assign the peak name during the processing of a record (as shown in the above highlighted entry).
As an extension
beyontics offers the
PeakProvider . With
this program, that can
be implemented into
Empower , a special
algorithm calculates
mean values for the
RRT by which peak
names are descri-
bed. By this the same
components will get
the same peak name
throughout a whole
Sample Set . More
information can be
found at the end of
this manual.
Integration Method Parameters
139
Please consider:Always three decimal places are shown. If variations occur, Empower will assign another peak name. For example, the same peak can be labelled with RRT 0.517 in one chromatogram, whereas in another chromatogram it is labelled with 0.518 . The RRT values shown in the peak name are not averaged for the same peak for all injections present in a sample set. That’s why a harmonisation of the peak name for chemically identical peaks is not given.
Retention Time Window
Under RT Window % a global setting for the definition of a reten-tion time window can be set. The window is indicated in percent of the retention time of the respective component. Within this section a defined component is identified during calibration and quantification. If a retention time window is necessary that differs from this global setting, it can be defined directly in the Component Table for each component individually.
Interpeak Custom Field Calculation with CCalRef1
The Processing Method allows to define components as a var-iable, that can then be used during Custom Field calculations. With CCalRef1 a component can be selected that applies as a reference for the whole chromatogram. Further variables can be found in the Component Table (CCompRef1 , CCompRef2 and CCompRef3), that can be used in respect to a specific component. The fields are useful in order to avoid the explicit naming of a component in a Custom Field equation. Hence, a much more flexi-ble use of these equations is granted.
Columns of the Component Table
On the following pages a tabular listing of the functionality of all fields of the Component Table is given.
Data Processing
140
Field Name Component Table
Description
Name Description of the component, name needs to be unique. Spelling must corre-
spond to the entry performed for standard weighings in the Component Editor (Amounts).
Component Type
Category of the component. This field is applies for calculations performed with
the Method Validation Manager and Impurity Processing. More details can be
found in the respective chapter. Selections are defined by Default Strings.
Peak Label Provides a further description for a component beside the Peak Name .
Retention Time (min)
Time point after start of the injections in minutes, where the detection of a peak
is expected. Table is sorted by Retention Time. Identical time values can only be
defined, if components are detected in different Channels .
RT Window (min)
Defines the retention range, where the detection of a component is expected
to be recognized as a named component. The center point of this section is the
Retention Time .
Channel Possibility to select a Channel Name . Field entry is not required, if evaluated
data only consist of one data channel. If more than one signal is present and
the method should apply to all of them, a channel definition can be performed.
In this case a detection only takes place for the defined channel. If a compo-
nent supposed to be detected in all channels, an entry is not required. Either a
2D-Channel or a Derived Channel can be selected, as it is defined in the related
Instrument Method or Method Set.
Peak Match (Closest, Greatest Area, Least Area, . )
If more than one peak is detected within a retention window, this field is used
to define, which of those is to be considered as component. By default the peak
with the closest retention time is used.
Y Value Definition how Empower should calculate the Peak Response Value that is used
for calibration and quantification. One can select between Area , Height , % Area ,
% Height and any Peak Custom Field . Having selected None neither a calibration
nor a quantification takes place for the respective component, but only an iden-
tification.
Data Processing
144
5. 5. 7 Impurity
Empower3 FR2 offers a new function for automated impurity cal-culations. For defining the calculations the new Impurity tab is used in the Processing Method .
A detailed description of the mentioned functions follows in the next abstracts
1 2
3 4
5
6
1 Impurity Response: Quantity on which the calculation is based on
2 Selection of a Main Component
3 ICH Thresholds: Definition of global threshold values
4 Exclusion of Component Types for the calculation of the Adjusted Total Area
5 Impurity Groups: Definition of own peak groups based on
Component Types
6 Specified Impurities: Definition of specified threshold values for
named components
Integration Method Parameters
145
Impurity Response
Within the field Impurity Response the user can define the quan-tity which is used for the impurity calculation; following quanti-ties can be selected by default:
• % Adjusted Area• % Area• % Area Against Main Component• % w/w• Amount • Concentration
In addition, all user-defined peak custom fields may be selected as well.
For % Adjusted Area the selected peak area is calculated relative to an area sum (given in percent). Custom Fields available within the project are also offered for selection.After selecting % w/w , the below located field w Value offers var-ious values for selection:
Choosing % w/w as Impurity Response ends up with a calculation where the quantity selected in the field w Value is calculated relative to the same quantity of the selected Main Component . The result of the calculation is given in percent.For example, if Height is selected as w Value , the calculation will be as follows: Height of each detected peak / height of the main component = ratio in percent (%)
Custom Fields
386
INDEX
Symbols2nd Highest Peak 242
3D-data 314
5% Run Time Over Wich to Average
155
% Adjusted Area 145
% Highest Peak 242
% of Run Time 157
AAbort 93
Abort after Injection is completed 93
Abort after Vial is completed 93Aborting a Single Injection 70Abort Now! 93Abort Options 93Abort run and continue on next
line 93
Acquisition Client 340
Adjusted Total Area 146, 147
AIA 41, 279
Align Controls 254
Allowed Interfaces 335
Allowed User Types 334
Allow Negative Peaks 125, 130, 131
Allow this method to be used in
Sign Off 232
Alternate Units 237
Alter Sample 40, 41
Always Local Login 335
Annotate Missing Peaks 239
Annotate Unknown Peaks 239
Annotation Tools 300
Apex Detection 129
ApexTrack 122, 126, 128, 130, 300, 310, 315
Detection Threshold 129Litoff % 129
Archiving of Projects 289
AreaRatio 177
Ascend 44
Ascend/Hide 44
ASCII 41, 279, 285
Atlas 280
Audit Trail 39, 295Audit Trail Comment 61, 312
Autofill 85
Automatically Apply Method Set
166
Autoscale 242
Auto Ticks 236
Available Components 349
Average 136
Average By 137, 175
Average Detector Drift 158
Average Detector Noise 157, 158, 160
Average Peak-to-Peak Noise 158, 159, 160
Average Points 175
Average Stds 137
Avocent Box 344
Axis Label 236
Axis Units (XUnits/YUnits) 236
BBackground Processing 286
Background Processing and
Reporting 228
Backup 281Backup Project Wizard 316Backup to current project direc-
tory 317
Baseline Drift 157
Baseline End Time 155, 157
Baseline Monitoring 93
Baseline Noise 156, 157, 160
Baseline Start Time 155, 156
Blank 161
Bool 359
Browse Project 34
CCalculated 366
Calculate USP, EP and JP s/n 161
Cal Curve ID 137
Calibrate 83, 135, 169, 179
Calibrate and Quantitate 165
Calibrate Only 165
Calibration Curve 177
Calibration ID 137
CCalRef1 137, 139, 378
CCompRef1 139
CCompRefx 143
CConst1 bis CConst7 143
Change Project/System 26
Channel 37, 140
Channel Name 140
ChemStation 280
Child Projects 322
ChromatogramChromatogram Annotation 238Chromatogram Fraction Regions
238Chromatogram Properties 234Chromatogram Properties - Colors
247Chromatogram Properties - Fonts
247Chromatogram Properties - Order
By 245Chromatogram Properties -
Overlay 238Chromatogram Properties
Rotation 242Legend 243
Chromatographic System Properties
348
Citrix 280, 290Citrix environment 32Citrix Terminal Server 19
Clear Calibration 83, 164
Clone 323
Cloning of Projects 323
Column Properties 262
Compare 40, 325
Component Field 369
Components 136
Component Table 137, 139
Component Type 140, 144, 146
COM port 344
Composite Groups 254, 256
Condition Column 84
Configuration Manager 294
Field Types
387
Configure DHCP 343
Configure System 294
Confirm Identity 298
Confirm New Password 338
Contents 33
Continue with next sample 94
Control Charts 162
Control Panel 22
Copying of Spectra 290
Copy&Paste 279
Copy Preferences 306
Copy Spectra/Structures 290
Copy to Project 324
Copy to Sub-Projects 315
Create New System 346
Curve Reference 142, 173
Curves 38
Custom Fields 39, 314, 356
DData Acquistion 56
Database 32, 33, 287
Database Tablespace 314
Data Channels 181
Data entry required 361
Data Filtering Conditions 245
Data Types 359
Date Formats 300
Default Algorithm 315
Default Amounts 152
Default Individual Report Method
229
Default Pk 142Default Pk End (min) 142Default Pk Start (min) 142
Default Strings 140, 305
Default Units 143
Default User Interface 335
Default User Type 333
Default Value 361
Delimeters 282
Derived Channel 140, 181
Descend 44
Descend/Hide 44
Detection Threshold 129
Detector Drift 158
Detector Noise 157, 160, 162
Detect Shoulders 130, 131
DHCP 344
Dilution Factor 41
Don’t allow application to stay run-
ning after logging off 297
Don’t allow multiple logons 297
Double Peaks 131
Drag&Drop 280
Drawing Objects 255
Driver Software 58
EEditing a Sample Set 85
Electronic Signature 295
Email 301
EMF 41
Enable ApexTrack Integration 315
Enforce Minimum Password Length
of: ... characters 297
Enforce Unique User Account Names
296
Enforce Unique User Passwords 296
Enterprise Edition 18
Enum 359
EP s/n 162
Equilibrate 84
Equinox port 344
Ethernet 343
Excel 279, 282, 285, 303
Excluded Component Types 146
Exponential Notation 244
Exponential Skim 125, 130
Export 40, 41Export ASCII File 282Exporting data 278Export Method 37, 281Export to Text 288
External 360
FField Name 244
Field Type 244
Field Types 359
Finish an interrupted Sample Set
91
Fit (linear, . . .) 141
Force Baseline by Peak 130
Force Baseline by Peak / by Time
125
Force Baseline by Time 130
Force Drop Line 125, 130
Force Peak 125, 130
Formel Editor 358
Forward Horizontal by Peak 130
Forward Horizontal by Peak /
Forward Horizontal by Time
126
Forward Horizontal by Time 130
Fractions 38
Full Audit Trail Support 298
Full Lock 322
Full Name 336
Function 69
GGaussian Skim 130, 131
GC 6890 344
Global Default User Interface 297
Global Projects View 324
Group Admin 330
Group By 267
HHeader/Footer View 251
Highest Peak 242
IICH Threshold 144, 147
ImportImport Function 279Importing Data 278Importing Plate Types 280
ImpurityImpurity Group 144, 147Impurity Processing 140Impurity Response 144, 145Impurity Type 143
Include Duplicate Results 262
Inhibit Integration 126, 130
Inject FunctionsInject Controls 82Inject Immediate Samples 83