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Agilent ChemStation Plus Instrument control, data analysis and data management.

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Presentation on theme: "Agilent ChemStation Plus Instrument control, data analysis and data management."— Presentation transcript:

1 Agilent ChemStation Plus Instrument control, data analysis and data management

2 Topics Contents Overview ChemStation ChemStore Security Pack Method Validation Pack ChemAccess Summary

3 What is ChemStation Plus? ChemStation Core-product for instrument control,data acquisition, simple data review & reporting + ChemStore ChemAccess Security Pack Method Validation Pack any of the following modules; ChemStore ChemAccess Security Pack Method Validation Pack = ChemStation Plus Overview

4 Requirements Speeding up the advanced second-pass data review Including statistics, custom calculations, charting with control limits and powerful reports Hardware related performance data performance of each module, column quality, system suitability trends... Security Data storage (raw data and results) in ChemStation Plus is compliant with the latest rules of the FDA (21 CFR part 11) Long-term data storage and data management Built-in automatic archiving and backup tools help in handling large data amounts Analytical method validation Automated method validation from planning to overall validation report Overview

5 ChemStation Plus offers... ChemStation Easy-to-use graphical user interface and full level-4 instrument control for a wide variety of chromatographic instruments. ChemStore Increases lab productivity by providing a tool for easy management of your chromatography data in a relational database. Security Pack Full support of your compliance needs to pass audits easily. Method Validation Pack Automated method validation according to USP, EP, ICH and FDA guidelines following the guidelines of 21 CFR part 11. ChemAccess for effective management and operation of a networked laboratory by providing remote system monitoring and control, plus centralized information storage. Overview

6 ChemStation ChemStation – Easy-to-use graphical user interface and full level-4 instrument control for a wide variety of chromatographic instruments. ChemStation

7 Level-4 instrument control for multiple techniques Level-4 instrument control for: LC GC LC-MS CE* CE-MS* A/D-Converter LAN and GP-IB interfacing ChemStation

8 Unique level-4 features Column ID tags for identification of the analytical column Micro chip stores all important columns information including an injection counter Storage of instrument firmware revisions and serial numbers Needed to fulfill the needs of 21 CFR Part 11 ChemStation

9 Powerful data analysis Batch review for first-pass data review 3D data analysis with spectra evaluation, peak purity, spectra libraries and iso-plot ChemStation

10 Diagnostics and EMF Maximising instrument up-time through: Automatic alerts for instrument maintenance Minimizes cost of ownership Advanced 1100 instrument diagnostics for fast and easy trouble- shooting ChemStation

11 Fast and reliable instrument qualification Built-in verification package (OQ/PV) allows instrument qualification in less than an hour. Tests like wavelength calibration document the specified and actual values on paper and on disk. ChemStation

12 Agilent ChemStore Database solution for single-user or networked ChemStations Increases lab productivity in the laboratory by providing a tool for easy management of your chromatography data in a relational database. ChemStore

13 Data organization Data organized in studies Level of data storage defined per study Include your own custom fields in study to add supplemental data ChemStore

14 Study-based data access and security levels The ChemStore study Highest organizational element On a study configurable data access for users Data security on a study level separate “container” for Part 11 and non-Part 11 data Study-based archival of data ChemStore

15 Custom fields To add supplemental ChemStation data or non-chromatographic data Select from a pool of custom fields Define new fields of type True/false Selection list Integer or Real number Text Date/Time Selection list allows to specify a collection of default values ChemStore

16 Result storage Data transfer is set up in the ChemStore menu Select destination study Define custom field values Use “After each analysis” for automated transfer Automatic data transfer after each run in single run or sequence mode, or Manual data transfer from Data Analysis screen AIA Import of data from other vendor’s system Note: with security pack, the transfer checkmark is set by default and can not be disabled! ChemStore

17 Data review One query result for review, charting and reporting ChemStore Switch between sample- and compound-focused view Query and filter tool Review, table or charting view ChemStore report template creation tool

18 Filter for query builder View studies allows users to query for data from all studies, or to restrict the data shown in the query dialog to data items only contained in a specific study ChemStore

19 Control charting of results Define columns for table view and results to be charted at the same time Define upper and lower warning limits and critical limits ChemStore

20 Statistical results review Get summary or regression statistics, for example, for compounds Customize your table to display results of interest Get summary statistics such as mean value, SD, %RSD or regression statistics Print the results or export to MS Excel Sort with two mouse-clicks ChemStore

21 Custom calculations The ChemStore custom calculator facilitates: Cross-compound calculations (relative retention times, relative area) Calculations across two runs (concentration ratio) Calculations based on (statistical) results (average from repetitive injections) ChemStore

22 Second pass data review Approval (A) Records who approved results and when Only authorized users Reject (R) Records who and when results rejected Batch (B) Runs to transfer back to ChemStation Controlled access for GLP ChemStore

23 Batch creation Batch functions Select runs for a batch Select method Assign to a person Status of pending batches Smooth integration with the ChemStation Productivity gains Faster review, reprocessing Proper person performs the work Easy to learn and use ChemStore

24 Report generation Integrated tool for report creation A variety of report templates already included For example, full-featured report similar to ChemStation Sequence Summary Report Chromatogram and spectra in report All calculations printed with report ChemStore

25 Automated archiving Scheduled automatic archives Pre-defined queries and time intervals Checksum-protected XML catalog file Bi-directional generic archive interface List of defined archive queries ChemStore External archive management system

26 Defining archive queries Selected set of criteria: archive query equals combination of criteria Archive name and file location Archive query condition Archive frequency ChemStore

27 XML archive catalog Easy and fast retrieval of archives Generic XML catalog file For indexing of archives in archive management system – simplifies retrieval Generated with each ChemStore archive unit Contains detailed information on the archive content: sample information (sample name, acquisition info) result information (results, approval status) (or other external archive management system) Managing ChemStore archives in Cerity ECM ChemStore TOC

28 Security Pack For full support of your compliance needs to pass audits easily Your information Reporting Charting Calculations and statistics Security and compliance Archiving and organization Security Pack

29 21 CFR Part 11 Limit Access Prevent data modification Change control Link Raw Data and Results Who did what when and why? Previous entries must not be obscured SecurityIntegrity Traceability Security Pack

30 Part 11 Technical Controls Security Pack §11.10aSystems must be validated (P) §11.10bAccurate and complete copies (T) §11.10cProtection of records (P,T) §11.10dAccess limited to authorized individuals (P,T) §11.10eSecure, computer-generated, time-stamped audit trail (T) §11.10f/g/hChecks (device, authority, system checks) (T) §11.50Signature manifestations (T) §11.70Signature/record linking (T) §11.100Uniqueness of E-signature to individual (P,T) §11.200E-signature components and controls (P,T) §11.300Controls for identification codes and passwords (P,T) P = Procedural controls (usually the responsibility of the pharmaceutical company to develop) T = Technical controls (usually the responsibility of the supplier to develop)

31 General rules for paperless record systems Security Pack 1.Appropriate control procedures for the laboratory (SOPs) 2.System that fulfills the FDA guidelines for electronic records and electronic signatures = General rules for implementing a paperless record system

32 System Validation (§11.10a) Security Pack “The systems used for the creation and maintenance of the electronic records must be validated” 1.Validation by the vendor Development qualification 2.Validation by the user Formal acceptance testing Installation qualification Operational qualification (OQ/PV) Performance qualification Users may outsource validation services to the vendor

33 System validation Security Pack Agilent validation services Installation Qualification (IQ) Operational Qualification (OQ) Procedures and documentation that meet the requirements of GLP, ISO 9000 and other regulatory agencies

34 Limited system access (§11.10d) Security Pack “System access must be limited to authorized individuals” 1. Procedural controls (SOP‘s) 2. Automatic system controls

35 Managing access security Security Pack What? Accounts/groups? Password security? File security? Set inactivity timeout? How? Windows user management! Windows password policy! NTFS permissions! Time-based application lock!

36 User management Mandatory login Complements NT security scheme Password policies with automated account lockout, expiry date and minimum length Users must be set up for access to the database Security Pack

37 Session locking For periods of unattended operation security pack provides for: Explicit lock function Private session locking when leaving the session unattended such as during a break Non-private session locking such as for shift changes Configurable inactivity timeout Releasing requires authentication with both user ID and password Security Pack

38 Record protection (§11.10c) Security Pack “Records must be protected to enable accurate and ready retrieval throughout the record retention period” SignSecureMaintain integrity Retrieve

39 Linking and versioning Data integrity is ensured by storing all results, raw and meta data (sequence, method, etc.) in a relational database Data can be buffered on acquisition PC Each version is added to the record - iterations are stored as revisions in the database Transfer is documented and checksum protected No data is ever overwritten! Security Pack

40 Data integrity Data integrity equates to secure, version-controlled, unbreakably linked and centrally stored data No data is ever overwritten All calculated results are stored as individual revisions in the database All revisions are automatically linked to original injection run No deletion of single run versions possible – either all versions or none Audit-trail documents all versions with timestamp and operator ID Security Pack

41 ChemStore spooler The ChemStore spooler works like a printer spooler: Prepares the background data transfer Buffers the data if a transfer problem occurs Can be paused and resumed Removes the buffered data from local drive after successful transfer Security Pack

42 Audit trail (§11.10e) Security Pack “Secure, computer-generated, time-stamped audit trails must be used” Who did what, when and why?

43 Results audit trail Printable Includes manual integration details Includes change history Time-stamped (local time zone information) Computer-generated & user-independent Security Pack

44 Database logbook Executing user and time stamp of activities EventAffected user Application and client details Query for specific events Access to event details Security Pack Logbook documents application-related activities that are relevant to security and data integrity. For example, the administrator removed access restrictions for the guest account.

45 Check for data access status: detailed modification of permission rights Database logbook event details Query all entries for the relevant setting: the time interval, the user and affected user plus the reason for the entry Security Pack

46 Run information screen Injection information Processing information Data storage Security Pack Direct access to audit- trail, instrument and column configuration Restore raw and meta data to a human-readable format

47 Checks (§11.10 f/g/h) Security Pack Checks Limit system access to authorized users Check permitted sequence of steps Check authorization of users Written policies to hold users accountable for their actions and signatures

48 Authority checks (§11.10g) Logon to the application: User must exist as a system user Requires valid user-name/password combination Access level determined by individual permissions Logon is independent of user who logged on to the operating system Independent sessions can have individual users Security Pack

49 Authority checks (§11.10g) Setting up new users Use standard profiles template, or define individual user profiles Define ChemStation access level and command line access Security Pack Define which database actions the user is authorized to do

50 System checks (§11.10g) Formal result review/approval For approval, user must provide: User-ID password mandatory signature meaning Security Pack

51 Device checks (§11.10g) Links instrument with data acquisition PC “… determine (…) the validity of the source of data input or operational instruction.” Traceability of instrument configuration Security Pack

52 Accurate and complete copies (§11.10b) Security Pack “The system must allow the creation of accurate and complete copies of the electronic record in human readable as well as electronic format for inspection and review by the FDA” The system should support standard file formats that allow inspection of the data on another system.

53 Accurate and complete copies … of an e-record in both human readable and electronic format: Archive/restore for long-term storage in electronic format Printouts on paper, screen or to file as human-readable copy Checksum protection of exported data to ensure data integrity Security Pack

54 Archive and restore Only authorized users can archive, restore, or delete data The data of each analysis data is archived as one unit including all result versions Use standard queries to define the archive contents Archive log is maintained Password reentry control for archive, dearchive, or delete Security Pack

55 Data export Export to clipboard (for graphics) or xls format Database reports on paper or to file (htm, csv) Security Pack

56 Electronic signature § (i) “When an individual executes a series of signings during a single, continuous period of controlled system access, the first signing shall be executed using all electronic signature components” Security Pack

57 Security violations §11.30(d) “Instant notification on unauthorized access to the central database from any ChemStation Plus client” notification of account lockout! Security Pack

58 Signature and record linking (§11.70) Security Pack “Electronic signatures … shall be linked to their respective electronics records to ensure that (they) cannot be excised, copied, … to falsify an electronic record by ordinary means” Design ensures referential integrity between raw and meta data and result versions Audit trail and signature information cannot be manipulated Strict revision control of all records maintained by the system

59 Unique electronic signatures (§11.100) Security Pack “Each electronic signature shall be unique to one individual and shall not be reused by, or reassigned to, anyone else” Requires procedural controls in the organization Is typically handled by HR and IT departments IT policies ensure that combinations of user ID and passwords are unique and periodically revised

60 Components and controls (§11.200) The rule requires stringent controls to prevent impersonation Logon is mandatory (User ID and password) Session can be locked interactively After a defined inactivity period, sessions are locked automatically User ID and password are required to release a locked session Security Pack

61 Method Validation Pack ChemStation Plus Method Validation Pack for automated method validation according to USP, EP, ICH and FDA guidelines, including 21 CFR part 11 MVP

62 The ChemStation Plus design Method Validation Pack A ChemStation Plus module Based on ChemStore relational Oracle database Delivered with built-in support of FDA requirements (21 CFR Part 11)* For detailed information on features and configuration see ChemStation Plus specifications (Pub No EN) * Requires ChemStation Plus Security Pack MVP

63 Strategy for method validation Document validation experiments and results SST AQC SOPs Prelim. Tests MaterialsTraining Define Purpose Validation Plan Iterative Process MVP

64 Method validation requirements Method validation requires: Cross instrument and cross- technique data management Full validation of tools and result creation An iterative process of definition/design, execution, result creation Flexibility to address different guidelines such as published by the USP, ICH, FDA Method validation pack provides: Full integration of data acquisition and analysis for all instruments* Convenient import capabilities for data from other sources** A fully validation solution from Agilent One software for validation planning, data acquisition, review and reporting Built-in statistics and preconfigured tests based on regulatory guidelines from the USP, ICH, FDA (including 21 CFR Part 11) * controlled by ChemStation ** not controlled by ChemStation MVP

65 Method validation requirements Method validation requires: All validation data stored in a central location One overall validation report 21 CFR Part 11 compliance Method validation pack provides: Central data management of all validation data in a hierarchical, compound-centric structure A single detailed, customizable validation report for all data included with the validation In combination with ChemStation Plus Security Pack full support of all 21 CFR Part 11 requirements * controlled by ChemStation ** not controlled by ChemStation MVP

66 Method Validation Pack workflow ChemStation Method Validation Pack ChemStore Database Dynamic study creation and update Compliant storage of raw and meta data Integrated sequence generation Create validation report from database 3 1 Create validation template 2 Run sequence to acquire data MVP

67 Regulations and guidelines for method validation Method Validation Pack supports ICH Q2A/Q2B Selectivity / Specificity Precision Accuracy Linearity Limit of Detection / Quantification Robustness / Ruggedness Stability (short-term) ICH Q1A Stability (long-term) FDA’s 21 CFR Part 11* Various DIN/ISO guidelines Lab Capability Calibration Function Ring Experiment * Only in conjunction with ChemStation Plus Security Pack MVP

68 ChemAccess For effective management and operation of a networked laboratory by providing remote system monitoring and control, plus centralized information storage. ChemAccess Windows 2000 Server Data analysis ChemStation (offline) MS ChemStation GC/LC/CE/LC-MS ChemStation

69 Overview PC-anywhere for the analytical lab Remote instrument status Remote real time plot Remote instrument method and sequence control Centralized data storage Data file organization on the server Remote data review Centralized data backup ChemAccess

70 User interface Graphical view organized by: Group Used to logically separate laboratory organization WorkStation Represents ChemStation Instrument Displays online instruments interfaced to workStation Menus accessed by right mouse button WorkStation status View name & selectable status Disk space, memory, resources, Windows/ChemStation versions Full panel includes network ID User access security defined for each workstation ChemAccess

71 Instrument status Individual instrument status information: View name & two selectable status lines –ChemStation/Method Status, Runtime, Current Sequence/ Method, Data File Instrument status depicted by colors GreenGreen for Ready YellowYellow for Not Ready RedRed for Error PurplePurple for Pre-Injection BlueBlue for Running Remote real-time plot Detailed instrument status panels available from this menu ChemAccess

72 Instrument status screens ChemAccess

73 Remote real-time plot User may remotely monitor available signals delivered by the selected instrument Function supported by both stage 1 & 2 instruments Security access defined at instrument signal source ChemAccess

74 Remote single-run control Load Method – Lists the methods found in the ChemStation’s default directory Start Method – Starts the instrument with the currently loaded method Stop Method – Stops the current run ChemAccess

75 Remote sequence control Load Sequence Lists the Sequences found in the ChemStation’s default directory. Available Sequence Controls Start, Stop, Pause and Resume ChemAccess

76 Data transfer properties Administrator configures file transfer properties for each instrument Properties are viewable, but not editable by users Keep Versions maintains data integrity when re-analyzed Delete File after Copy keeps local drive clean & available Write Protect File secures original data from accidental deletion Copy Method/Sequence to Data Directory maintains instrument conditions & method parameters with data, results and reports ChemAccess

77 Server data storage Administrator configures server storage for each instrument Master path configuration defined on server Administrator sets fixed path components Client user can set path components which are enabled and not fixed Client user can set new path components that are creatable and not fixed ChemAccess

78 Summary ChemStation Easy-to-use graphical user interface and full level-4 instrument control for a wide variety of chromatographic instruments. ChemStore Increases lab productivity by providing a tool for easy management of your chromatography data in a relational database. Security Pack Full support of your compliance needs to pass audits easily. Method Validation Pack Automated method validation according to USP, EP, ICH and FDA guidelines following the guidelines of 21 CFR part 11. ChemAccess for effective management and operation of a networked laboratory by providing remote system monitoring and control, plus centralized information storage. Summary


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