brewing sedd in-house automated generation and validation of staged electronic data deliverable in a...
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Brewing SEDD In-HouseAutomated generation and validation of Staged Electronic
Data Deliverable in a commercial laboratory
Jakub Rehacek, Ph.D., PEL Laboratories, Inc.
PEL Laboratories, Inc.
Who are we?
PEL Laboratories, Inc. is a small laboratory (50 people)
Specializing in high end analytical and data management services
Providing full service capabilities in Inorganic, Organic, and Wet Chemistry Analyses
Highly automated
PEL Laboratories, Inc.
Overview
Laboratory Background Info SEDD Creation Prerequisites SEDD Generation SEDD Review and Validation
PEL Laboratories, Inc.
Why is SEDD good for a Lab?
PEL provides EDDs in over 100 different EDD “flavors” to its clients Parser maintenance issues Data exchange difficult – multiple contractors on
the same project SEDD
single common data format “pass-thru” review and validation by contractor
PEL Laboratories, Inc.
Laboratory Background
Data Acquisition LIMS QC Reports + EDDs Web Portal Web Services
PEL Laboratories, Inc.
Data Acquisition
Advanced stages of the SEDD deliverable call for high levels of detail in the reporting of analytical results.
Success in automated SEDD generation starts at the bench.
The data acquisition software must have the capability of providing complete access to the raw data underlying the acquisition of analytical results.
PEL uses a suite of highly customized data acquisition software with automated transfer to LIMS.
PEL Laboratories, Inc.
LIMS
The success of automated SEDD generation actually starts long before the samples arrive at the laboratory
Project “Profile” built during the bid phase QC and analytical requirements as well as HC and EDD
format are “locked” in Real-time tracking and interaction with the Web
Portal Automated QC review at each stage of lab processing “McDonald’s” screen real-time project status
All parameters required for SEDD are collected along the way and stored in LIMS
PEL Laboratories, Inc.
Quality Control
Automated batteries of Quality Control Checks at various stages of sample package generation “Assembly-line,” step-by-step, computer driven sample prep Barcode verifications of samples and spike solutions Reasons for manual integrations must be explained Sample Narratives are generated automatically
Capture raw instrument data down to the chromatograms/spectrograms. All the data is kept in the system Cross-linked with clean-up/prep info and with calibration runs
Essential ingredients for generation of the SEDD files.
PEL Laboratories, Inc.
Reports EDD + Hard Copy
Project Managers generate SEDD at the push of a button The SEDD is generated automatically in conjunction with hard copy
reports directly from our LIMS. SEDD is validated as a part of the final package QC/data
validation check sequence. We routinely generate both SEDD and customer-specified
EDD at the same time in order to ease the transition into the SEDD-based deliverables.
All information comes from the same source (LIMS) so that we can guarantee that the SEDD, custom EDD, and hardcopy will have identical values.
We can re-generate SEDD deliverables for historical projects that have already been processed through the Lab, but reported in a different format.
PEL Laboratories, Inc.
Web Portal
Complete on-line data management system directly interfaced with LIMS
Real-time Project Status/Package Tracking Preliminary results available online immediately after release Data Review and Validation Screening Criteria/Action Levels
Chain-of-Custody Documents online Immediate Access to Test Results
“Executive Report" QC and calibration data is also available
Hardcopy Reports available online Billing Information
Historical billing information is maintained Automated project financial summaries to assist with the Sarbanes-Oxley Act disclosure Final invoices may be downloaded in PDF format
Auto-Email Notification/Reports EDD's are available online at the same time the work order is finalized
PEL Laboratories, Inc.
Web Services
The next step in Client-Laboratory interaction A web service is a web site to be used by
computer programs instead of by humans. Each web service is a small application accessible
through the Internet. Web services use XML for transferring information. The SEDD deliverable is uniquely qualified for use
as a data transfer medium between web services. Simple Excel spreadsheet transparently links to a
laboratory web service to retrieve relevant analytical results for further processing.
PEL Laboratories, Inc.
Automated Generation of SEDD
Available Tools SEDD Tool – EPA’s data converter Commercial LIMS Off-the-shelf tools (MS SQL Server, .NET)
PEL Laboratories, Inc.
EPA SEDD Tool
The SEDD Tool's primary task is to convert local database data into an Extensible Markup Language (XML)-compliant file for delivery to other remote data systems.
The SEDD Tool addresses the U.S. Environmental Protection Agency's need to receive analytical data electronically from its contracting laboratories.
PEL Laboratories, Inc.
Commercial LIMS
Several commercial LIMS software vendors have incorporated the SEDD generation into their products.
Laboratories have to work with the vendor to ensure that their SEDD generators are kept up to date with the latest changes in the SEDD format.
PEL Laboratories, Inc.
Off-the-shelf tools
The SEDD is an XML document. It can be created fairly easily with the use of generic programming tools.
PEL chose the Microsoft product line because it links up with the business productivity software used in the lab. The MS SQL Server database platform provides a robust back-end
foundation for data storage and manipulation. The Visual Studio.NET suite provides tools for development of
data retrieval engines and user interfaces. Microsoft Office applications are the ultimate consumers of the
final data products as they provide a familiar interface for users.
All modern database and programming platforms have embraced the XML, and provide a multitude of tools to generate, manipulate, and consume the XML.
PEL Laboratories, Inc.
Prerequisites for Automated SEDD generation
All the fields must be available in LIMS Correct and streamlined back-end database structure. All the data elements required by SEDD must be present in the database. The correct linkages must be set. Required data are collected along the way as the samples are processed
through the laboratory. The data acquisition is an integral part of the process, and can be
streamlined. For example: the sample bottle id’s are stored in the system the pre-weight information is also readily available for relevant calculations. pH and sample temperatures recorded
Relationships established The SEDD file format stores the analytical results information as well as
information about the relationship of the result to associated quality control samples and instrument calibration. These relationships must be established in the underlying data structures for error-free automated EDD generation.
PEL Laboratories, Inc.
SEDD Generation Process
Query LIMS – SQL The SEDD creation is a matter of querying the data store to retrieve
the desired Work Order results and associated QC information. The amount of information and complexity of relationships between
the SEDD nodes increases with each level of SEDD (1, 2a, 2b, 3). We have built a modular query and retrieval engine that brings in all
relevant information based on the SEDD level being produced. XML export routine in .NET
Visual Studio.NET provides a feature-rich environment for the creation of XML documents.
Entire XML document is generated and fully formed according to the Document Type Definition (DTD) template.
The System.XML namespace provides all classes necessary for creating, processing, and validation of XML files.
PEL Laboratories, Inc.
Validation/Review Tool
PEL’s Data Validation/Review tool is an on-line service that assists a project chemist or independent validator with review of our chemistry. Data review/Validation QC Reports
PEL Laboratories, Inc.
Validate Review Chemistry
The SEDD contains all necessary relationships between the results and QC samples validated against the DTD, and then parsed analytical runs are cross-referenced to prep batches and
to calibrations reported results can be reviewed from many angles
The SEDD Stage 3 allows clients to recalculate the results from the raw on-column values independently from our data processing software and LIMS.
PEL Laboratories, Inc.
QC Review Reports
Our Review tool makes it possible to generate reports quickly via our website. The reports include an Executive Summary report showing all values detected above the Method Detection Limit, and a comprehensive Laboratory Review Checklist (LRC) that quickly summarizes any exceptions. A detailed QC flagging report can also be created to assist with validation flag applications in our clients’ data systems.
Our system can also export EDDs in multiple formats to facilitate transition from legacy data systems. Clients can upload the SEDD data file and export in ERPMS, ERIS, or any other format that PEL currently supports. PEL Laboratories, Inc., is currently working with other companies to facilitate automated communication in order to provide push-button validation of laboratory results.
PEL Laboratories, Inc.
Questions
Contact info:
Jakub Rehacek, Ph.D.
VP Information Systems
PEL Laboratories, Inc.
813-247-2805
www.pelab.com