Integration of ChemStation with Agilent OL ECM Technical Note Introduction Agilent Enterprise Content Manager (ECM) is a web-based electronic library that provides a storage place for all electronic data. ECM allows users to store, archive, and share data of any file type, such as raw analytical instrument data, PDF reports, Microsoft Office documents, or molecular drawings (figure 1). Data and files in the system are automatically indexed, thus enabling users to quickly search for specific items and retrieve them in a meaningful context. The advanced integration of ChemStation B.02.01 SR1 with ECM provides your organization with the following advantages: Central data management: Store and organize data from multiple ChemStation installations in one central ECM repository. Quickly search and retrieve data for review or reprocessing in ChemStation. Restrict access to ChemStation data and reports stored in ECM based on access rights. Securely store ChemStation data and reports in ECM under revision-control. Figure 1 All data are securely stored in ECM.
ChemStation B.02.01 SR1 enables a seamless integration of ChemStation and ECM. Users log on to ECM directly from ChemStation. In ChemStation, ECM is seen as just another storage location for ChemStation data. Users can store data to ECM and upload data from ECM as they would from the local disk. Once the data are in ECM, they are stored in full compliance with GLP, GMP, and FDA 21 CFR Part 11. ChemStation data files, methods, sequences, and reports are securely stored in ECM. Only authorized users have access to the system and user privileges determine which users can alter a record or electronically sign it. In addition, all content within ECM is under the control of a secure, computergenerated, time-stamped audit trail. integration can be configured for automatic or manual data transfer. The ChemStation/ECM integration can be configured to automatically save data to ECM immediately after acquisition and after each reprocessing (figure 5). If both options are selected, ChemStation data files are not written to the local ChemStation file system. The data are stored into ECM immediately after their acquisition. Once the data are securely stored in ECM, they can be analyzed or reprocessed. For data security, any alteration to the data is audit trailed and results in a new version of the data. The options to save data automatically immediately after data acquisition and/or after reprocessing can be set in the Transfer Settings option in the ECM preferences in Chem- Station (figure 5). Alternatively, the ECM integration can be configured to allow users to decide whether they want to save the data to their local hard drive or into ECM. The ECM pull-downs and icons in the ChemStation interface allow users to save ChemStation method/sequence templates and data directly into ECM (figure 2). For data analysis or reprocessing, users can upload data from the local file system or from ECM. If local data are reprocessed, the reprocessed data are saved into ECM, whereas the original local data remain in the ChemStation file system. If the data for reprocessing have been loaded from ECM, the reprocessed data are stored as a new version of the original data. In a typical workflow, a user would open a master method and How it all works The integration of ChemStation with ECM allows users to store data and method/sequence templates into ECM directly from ChemStation. Users work from the familiar ChemStation user interface. The ChemStation ECM integration adds a pull down menu and some ECM icons to the Chem- Station interface. A ChemStation user logs on to ECM directly from ChemStation. He can then save data, methods, and sequences to ECM from ChemStation or upload data from ECM for review or reprocessing in ChemStation (figure 2). The ChemStation/ECM Figure 2 In the ChemStation interface, an ECM pull down and specific ECM icons allow users to work with data stored in ECM. The data file last uploaded from ECM is visible in the ECM node. 2
master sequence from Agilent OL ECM. The method/sequence templates uploaded from ECM are displayed in the ECM node of the Method and Run Control view (figure 3). The user modifies the master method and master sequence as appropriate for his data acquisition, he checks the sequence parameters for completeness, and runs the sequence from ChemStation. Once the acquisition is complete, the acquired data are automatically stored into the ECM repository. The user opens the data from ECM, and the last data set that has been uploaded from ECM into ChemStation is visible in the ECM node (Figure 3). Physically, the ECM node is a temporary, secure ChemStation location. It is not accessible to users and holds those ECM items (data, method, sequence) most recently uploaded into ChemStation from ECM. This temporary data cache also serves as a buffer for the data transfer between the local machine and the ECM server if the ECM server is not accessible, for example in case of a network failure. The ChemStation data are stored in ECM as SSIzip files. An SSIzip file wraps the entire data set including sequence and method information ensuring full data integrity also in ECM. A single run data file (*.D.SSIzip) wraps the *.D file, ACQ.M and DA.M. The sequence container (*.SC.SSIzip) contains all sequence data stored in the sequence subdirectory: all *.D files, the *.S file, ACQ.m and DA.M, all methods *.M used during acquisition, the batch file *.B, and the sequence logbook file *.log. Figure 3 In the ChemStation Method and Run Control view, a method and sequence template uploaded from ECM are visible in the ECM node and in the Method and Sequence drop downs. Figure 4 Data uploaded from ECM are visible in the ECM node in the ChemStation Data Analysis view. 3
Data in ECM are organized in clear four-level hierarchy Within ECM, data are organized in a clear four-level hierarchy of Location, Cabinet, Drawer, and Folder (LCDF), called ECM Path in ChemStation. In ChemStation, users can either select an existing LCDF or create the LCDF structure dynamically. The naming conventions for Drawer and Folder can be dynamic, e.g. the name of a Drawer can be based on the instrument name and the name of a Folder on the operator name (figure 5). With this setting all data from ChemStation1 would be saved into a drawer ChemStation1. Data acquired by user Joe Miller would be saved to a Folder Joe Miller, those acquired by Mary Smith to a Folder Mary Smith. This organization of the data makes it easy for users to access their own data. In addition, on the ECM server, access restrictions can be set on each hierarchical level. User privileges could be set to for example allow Mary Smith to write into her folder, but preventing her from changing data in Joe Miller s Folder. Figure 5 The ECM Path (or LCDF) can be defined dynamically. The ECM Preferences dialog also allows configuring the automatic data transfer. 4
Finding data in ECM is fast and easy Users can search for the data they want to review or reprocess using the powerful search functionalities provided by ECM. ChemStation data stored in ECM can be indexed for a large number of keys. This indexing of the data allows users to quickly find the data they need. ECM provides Attribute Extraction Services (AES) for the extraction of metadata from ChemStation data files. The ChemStation XML filter extracts peak-, compound- and result data from the result.xml file generated by the XML export routine in ChemStation revision A.10.02 and later. The searchable keys that are extracted include information on the acquisition (e.g., instrument name, method information), peak information (e.g., peak name, amount, retention time), and the sample (e.g., calibration method, LIMS ID). For more information on this AES, see also the Technical Overview Cerity ECM Attribute Extraction Services for Agilent ChemStation XML Data (publication number 5989-3800EN). The extended ChemStation XML filter extracts not only key information from the result.xml, but also extracts metadata at the data container level. These metadata are extracted from an *.acaml file generated for single runs as well as sequences by ChemStation (Rev. B.02.01 SR1 and later). Searches can be started from ChemStation and can be simple or detailed. The example of a simple search shown in figure 6 retrieves all data files that contain paracetamol anywhere in their Figure 6 Search ECM data from ChemStation. index. For an example of a more specific search, the Advanced Search option retrieves all Chem- Station data files acquired by Mary Smith containing a peak named paracetamol at a relative amount exceeding 20 % of the sample. From ChemStation, users have the possibility to search for data files, methods (*.M.SSIzip), or Sequences (*.S.SSIzip) stored in ECM. A search for data files retrieves Single Runs (*.D.SSIzip) and Sequence Data Containers (*.SC.SSIzip) generated using ChemStation (Rev. B.02.01 SR1). In addition, single runs or sequence runs acquired with ChemStation (Rev. A.10.02 and later) are retrieved as *.D.ChemStation.SSIzip files. 5
ChemStation reports can be printed as PDFs In addition to storing analytical raw data from ChemStation into ECM, it is also possible to print ChemStation reports as PDF files into ECM. The ECM Print Services convert a ChemStation report into a PDF and automatically save the PDF report to ECM. ChemStation users would print to ECM Print Services like they would to a hardcopy printer. They would simply access it from the print menu of ChemStation. Printing ChemStation reports into ECM provides a secure and revisioncontrolled storage of your ChemStation analytical reports. Using the optional ECM PDF template extraction plug-in, the PDF report can be indexed for searching. The ECM search functionality allows users to search and retrieve ChemStation PDF reports in the ECM web client. In addition, the ChemStation PDF reports stored in ECM can be electronically signed using the ECM esignature plug-in, which creates a visible esignature on the PDF report (figure 7). If the Agilent OL Business Process Manager (BPM) is part of the ECM installation, the PDF reports can be part of Figure 7 ECM provides visible electronic signatures for PDF documents. Business Process Manager (BPM) workflow, for example an approval workflow requiring several parties to electronically sign off on the report. For more information on BPM please refer to the Technical Overview Business Process Management from Agilent Technologies (publication number 5989-1668EN). 6
Requirements and installation ChemStation B.02.01 SR1 software and license ChemStation ECM software and integration license comes for free Agilent OL ECM server (Rev. 3.2 or 3.3.1) One Agilent OL ECM web client (Rev 3.2 or 3.3.1) and one Agilent OL ECM desktop integration per client PC Optional: Agilent OL ECM Print Services, Agilent OL esignature Plug-in for Adobe Acrobat, Agilent OL Adobe Acrobat PDF Template Plug-in, Agilent OL Business Process Manager (BPM) Note that the ChemStation/ ECM integration is not supported in combination with the ChemStation Add-Ons Chem- Store, Purify, GC Companion, Easy Access, or with the Priority Samples functionality provided by ChemStation. Advantages of integrating ChemStation with ECM ECM allows the storage of all your data in compliance with 21 CFR Part 11. Access to ECM is controlled. Each user needs to authenticate with their user name and password. Users log on to ECM from ChemStation. Automatically store data acquired using ChemStation into ECM immediately after their acquisition, thus ensuring that all changes to the data are under audit trail and versioning control. Access to the data in ECM and what each user is allowed to do with which data is controlled by user privileges. All data and records stored in ECM are protected. Physically files are stored on a secure file server and their metadata in a relational database (Oracle or Microsoft SQL Server ). All actions in ECM are under audit trail control. ECM ensures that accurate and complete copies of the data are kept. Any changes to the data result in a new version of the data file, thus ensuring data integrity and traceability. ECM provides electronic signatures allowing users to sign off on data. Training users on the new system is straightforward as they are working from the familiar ChemStation. The ChemStation ECM integration merely introduces some new icons in ChemStation. 7
Trademarks: Acrobat is a trademark of Adobe Systems Incorporated. Microsoft is a registered trademark and SQL Server is a trademark of Microsoft Corporation in the United States and/or other countries. Oracle is a registered trademark of Oracle Corporation and/or its affiliates. www.agilent.com/chem/ol-system 2006 Agilent Technologies Inc. Published August 1, 2006 Publication Number 5989-5552EN