PDA Software Getting Started Guide - Waters …

1 PDA SoftwareGetting Started Guide34 Maple StreetMilford, MA 01757 WAT053020TP, Revision 1 NOTICEThe information in this document is subject to change without notice and should not be construed as a commitment by Waters Corporation. Waters Corporation assumes no responsibility for any errors that may appear in this document. This manual is believed to be complete and accurate at the time of publication. In no event shall Waters Corporation be liable for incidental or consequential damages in connection with, or arising from, the use of this manual. 1997, 1999 Waters CORPORATION. PRINTED IN THE UNITED STATES OF AMERICA. ALL RIGHTS RESERVED. THIS BOOK OR PARTS THEREOF MAY NOT BE REPRODUCED IN ANY FORM WITHOUT THE WRITTEN PERMISSION OF THE and PowerStation are trademarks and Millennium and Waters are registered trademarks of Waters , Windows NT, and Windows 98 are trademarks and Microsoft is a registered trademark of Microsoft other trademarks are the sole property of their respective of Contents3 How to Use This 9 Chapter 1 PDA Software Overview.

2 What Is PDA Software ? .. Tutorial Restoring the PDA Project .. 18 Chapter 2 Viewing PDA Data .. Tutorial Viewing Data in Displaying the 3D Zooming In on Plots .. Extracting a Chromatogram .. Extracting a 41 Chapter 3 Peak Purity Processing .. Tutorial Deriving a Max Plot Chromatogram .. Building a PDA Processing Method .. Reviewing Peak Purity Results .. 65 Table of ContentsChapter 4 Library Matching .. Tutorial Creating a New Library .. Matching Spectra to a Library .. Reviewing Library Matching Results .. 103 Chapter 5 Printing Reports .. Previewing a Background 116 Table of Contents51-1 Millennium32 Login Window .. 191-2 Millennium32 Login Dialog 191-3 Configuration Manager .. 201-4 Restore Project Wizard - Start Software Page .. 211-5 Configuration Manager with Restored PDA_Default Project .. 222-1 Millennium32 Login Window.

3 242-2 Project Window in Review Data Selection Mode .. 252-3 Review with Unprocessed Data .. 262-4 Maximized Review Main Window .. 272-5 Millennium32 Review Tools .. 282-6 Absorbance Keys and 302-7 Sample 3D Plot Window .. 312-8 Sample 3D Plot Window (Front View).. 322-9 Sample 3D Plot Window (Side View).. 332-10 Sample 3D Plot Window (Top View) .. 342-11 Drawing the Zoom Box .. 352-12 Zoomed View of the Contour 362-13 Plot Properties Dialog Box for the Contour 372-14 Scaling Property Tab .. 382-15 Wavelength Marker .. 392-16 Extracted Chromatogram at Wavelength 254 nm .. 402-17 Overlaid Chromatograms at Wavelengths 254 and 280 nm .. 412-18 Spectrum Marker .. 422-19 Extracted Spectrum .. 432-20 Extracted Spectra Overlaid .. 442-21 Spectral Table .. 452-22 Normalized Spectra .. 462-23 Viewing Spectrum Points: Absorbances Versus 47 List of Figures6 Table of Contents3-1 Steps in Peak Purity Testing.

4 493-2 Minimized PDA_Default Project .. 503-3 Project Window with PDA_Default 513-4 Review Main 523-5 Max Plot Chromatogram .. 533-6 Processing Method Wizard Dialog Box .. 543-7 New Processing Method Dialog 553-8 Setting the Integration 563-9 Integration - Peak Width and Threshold Page .. 573-10 Rejecting Peaks .. 583-11 Setting the Minimum 593-12 Calibration - General Page .. 593-13 PDA Purity/Matching Page .. 603-14 PDA Spectral Contrast 613-15 Setting the Noise 623-16 Processing Method Name Page .. 623-17 Integrated Chromatogram in the Chromatogram 633-18 Purity Angle and Purity Threshold Values in the Peaks Table .. 643-19 Apex Spectrum .. 663-20 Apex Spectra Overlaid with Maximum Impurity 673-21 Maximum Impurity Spectrum with Peak 1 Apex Spectrum 683-22 Maximum Impurity Spectrum with Peak 2 Apex Spectrum 693-23 Maximum Impurity Spectrum with Peak 3 Apex Spectrum 703-24 Results Window.

5 713-25 Purity Plot .. 723-26 Plot Properties Dialog 733-27 Purity Plot with Maximum Impurity 74 Table of Contents74-1 Steps in Creating a Library .. 774-2 Steps in Library Matching .. 784-3 Selecting Data for a Library .. 794-4 Review Main 804-5 Open an Existing Method Set Dialog 814-6 Apply Method Set Tool .. 814-7 Paraben Stds Chromatogram .. 824-8 Library Cascade Menu .. 824-9 Create a New Library Dialog Box .. 834-10 Spectrum Review with Spectra Selected .. 844-11 Spectrum Review Menus .. 854-12 Add Spectrum to Library Dialog 854-13 Project Window with PDA_Default .. 874-14 Review Main 884-15 Open an Existing Method Set Dialog 894-16 Apply Method Set Tool .. 894-17 Integrated Max Plot Chromatogram for Mixture .. 904-18 Processing Method Window .. 914-19 PDA Library Search Property 924-20 Processing Method Wizard Dialog Box .. 934-21 New Processing Method Dialog 934-22 Setting the Integration 944-23 Integration - Peak Width and Threshold Page.

6 954-24 Rejecting Peaks .. 954-25 Setting the Minimum 964-26 Calibration - General Page .. 974-27 PDA Purity/Matching Page .. 974-28 PDA Spectral Contrast 984-29 Setting the Noise 994-30 PDA Match Library Page .. 994-31 Processing Method Name Page .. 1004-32 Integrated Chromatogram in the Chromatogram 1018 Table of Contents4-33 Library Matching Results .. 1024-34 Spectrum Index with Library 1044-35 Overlaid Spectra .. 1054-36 Library Match Table with Results .. 1064-37 Library Match Plot for Each Peak .. 1074-38 Triple Plot: Library Match .. 1085-1 Project 1105-2 Report Publisher Dialog 1105-3 Open Report Method Dialog 1115-4 Preview .. 1125-5 Project 1135-6 Background Processing and Reporting Dialog Box .. 1145-7 Sample 115 How To Use This Guide9 How to Use This GuidePurpose of This GuideThe PDA Software Getting Started Guide describes the basics of how to use the PDA option with the Millennium 32 Software .

7 Using a standard set of data for the 996 detector, this Guide takes you through the steps of developing a PDA processing method for peak purity and library Guide is intended for a wide variety of users whose familiarity with computers and Software ranges from novice to expert. You should understand the principles of of This GuideThe PDA Software Getting Started Guide contains five chapters. Every chapter page is marked with a tab and a footer to help you find following table describes the material covered in each chapter of this Guide :ChapterDescriptionChapter 1, PDA Software OverviewDescribes the Millennium32 PDA 2, Viewing PDA DataDescribes the basics of viewing PDA 3, Peak Purity ProcessingDescribes how to derive a Max Plot chromatogram and how to develop a peak purity processing 4, Library MatchingDescribes how to create a spectral library and match samples to the 5, Printing ReportsDescribes the basics of printing to Use This GuideRelated DocumentationOnline DocumentationThe following table describes the online documentation that supports the Millennium32 Online HelpDescribes all Millennium32 windows, menus, menu selections, and dialog boxes for the base Software and all the Software options.

8 Also includes reference information and procedures for performing all tasks required to use the Millennium32 Software . Included as part of the Millennium32 32 Read Me FileDescribes product features and enhancements, helpful tips, installation and/or configuration considerations, and changes since the previous Millennium Software LIMS Online HelpDescribes how to use the Millennium32 LIMS Interface to export results and import Toolkit Professional Online HelpDescribes how to use the common object model, message-based protocol to communicate with the Millennium32software from a third-party WebServer Online HelpDescribes how to use the Millennium32 WebServer To Use This Guide11 Printed Base DocumentationThe following table describes the printed documents that make up the Millennium32 Software base Read Me FirstDescribes the Millennium32 Software documentation, Software license, hardware warranty, support, and Software Getting Started GuideProvides an introduction to the Millennium32 system.

9 Describes the basics of how to use Millennium32 Software to acquire data, develop a processing method, review results, and print a report. Also covers basic information for managing projects and configuring Software Data Acquisition/Processing Theory GuideProvides theories pertaining to data acquisition, peak detection and integration, and quantitation of sample System Installation/Configuration GuideDescribes Millennium32 Software installation, including the stand-alone workstation, PowerStation system, and client/server system. Discusses how to configure the computer and chromatographic instruments as part of the Millennium32 system. Also covers the installation, configuration, and use of acquisition servers such as the LAC/E32 module, the busLAC/E card, and interface cards used to communicate with serial 32 Release NotesContains last-minute information about the product. Also provides supplementary information about specific Millennium32 Software to Use This GuidePrinted Options DocumentationThe following table describes the printed documents that support Millennium32 Software System Suitability Quick Reference GuideDescribes the basics of the Millennium32 System Suitability Software application and describes the equations used by the System Suitability GPC Software Getting Started GuideDescribes how to use the Millennium32 GPC Software option to develop a GPC processing method and to review GPC GPCV Software Getting Started GuideDescribes how to use the Millennium32 GPCV Software option to develop a GPCV processing method and to review GPCV Pattern Matching Software Getting Started GuideDescribes how to use the Chromatographic Pattern Matching Software option to develop a pattern matching processing method and to review pattern match Dissolution

10 Software Quick Start GuideDescribes how to operate the Alliance Dissolution System using Millennium32 Ta b l e t Processing Software User s GuideDescribes how to operate the Millennium32 Ta b l e t Processing Software with a Source for Automation Solid Dosage Assay System Getting Started GuideDescribes the features of the Waters Integrity System and provides step-by-step tutorials that Guide a user through the use of the Millennium32 Mass Spectrometry (MS) Software To o l k i t Programmer s Reference GuideDescribes how to use the common-object-model, message-based protocol to communicate with the Millennium32software from a third-party Alpha/Intel Client/Server System for Microsoft Windows NT Administrator s GuideDescribes how to administer Millennium32 Software client/server tasks in an NT Alpha or Intel client/server To Use This Guide13 Related Adobe Acrobat Reader DocumentationFor detailed information about using the Adobe Acrobat Reader, refer to the Adobe Acrobat Reader Online Guide .