Resources: Pittcon 2012

AnIML Workshop "Unleashing AnIML 1.0: Adoption Strategies for the New ASTM Data Standards" at PittCon 2012, March 15, 2012 in Orlando, FL. (Room 313)

Abstract: After several years of design and development, the first of the ASTM E13.15 Subcommittee's AnIML (Analytical Information Markup Language) standards are ready for ballot. Designed to facilitate organizing, interchanging, and archiving data through the use of Extensible Markup Language (XML), AnIML can handle the result data and metadata from any analytical chemistry experiment. This workshop will cover how to get started with AnIML and will address the role of standard formats, such as AnIML, in scientific data management, information sharing, and archival storage. We will demonstrate the use of AnIML in a fully integrated laboratory through its use in real-world examples of data acquisition, reporting, extraction to LIMS and ELNs, and archival storage and then show techniques for data analysis directly from AnIML files. We will examine the current data management practices at the USEPA with emphasis on the Superfund Contract Laboratory Program and its use of the Staged Electronic Data Deliverable (SEDD) for automated data reporting and review. AnIML is being incorporated into stage four of SEDD to provide a complete analytical data package for environmental programs.

Agenda

  • 2:00 pm Introductory Remarks - Gary W Kramer
  • 2:05 pm Getting Started with AnIML 1.0 GARY W KRAMER, National Institute of Standards and Technology (Paper 2580-1)
  • 2:35 pm Scientific Data Management and Archiving with AnIML MAREN FIEGE, Waters GmbH (Paper 2580-2)
  • 3:05 pm AnIML in a Fully Integrated Laboratory BURKHARD SCHAEFER, BSSN Software (Paper 2580-3)
  • 3:50 pm Techniques for Data Analysis of AnIML Files STUART J CHALK, University of North Florida (Paper 2580-4)
  • 4:20 pm Data Management - An EPA Perspective ANAND R MUDAMBI, U.S. EPA, Joseph F Solsky (Paper 2580-5)

ABSTRACTS

Paper 2580-1: Getting Started with AnIML 1.0
Gary W. Kramer, NIST, 100 Bureau Drive, Mailstop 8312, Gaithersburg, MD 20899-8312

The design of AnIML 1.0 is essentially complete. We are now documenting this work to develop the written standards necessary for balloting. To follow our documentation plans and to comply with ASTM policies, the five initial AnIML standards must be balloted concurrently. The AnIML Working Group is currently creating the Standard Practice for AnIML that provides an overview of the AnIML concept and its documentation. The Standard Guide to the AnIML and Technique Schemas, which shows how to utilize the schemas, and the Standard Guide for Creating Technique Definition Documents, which explains how to develop new Technique Definition Documents (TDDs), are being prepared by a contractor. The AnIML Working Group is responsible for the Standard Specification for the AnIML and Technique Schemas, which details the Core and Technique Schemas, and the Standard Specification for the UV/Vis Technique, which elucidates the TDD for UV/Vis spectroscopic results; however, most of the content of these documents is electronically derived from the existing documentation included in the XML code of the schemas and TDD. These five standards provide the gist of AnIML and contain sufficient information to permit others to develop additional TDDs to extend and applications to utilize AnIML.

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Paper 2580-2: Scientific Data Management and Archiving with AnIML
Maren Fiege, Waters GmbH

Analytical laboratories today are dealing with ever-increasing amounts of data that need to be made available to scientists while at the same time protecting intellectual property and maintaining regulatory compliance as applicable. The lifespan of analytical data ranges from short term data exchange to decades of preservation.

This presentation will address the role of analytical data standard formats, such as AnIML, in scientific data management, information sharing, and archival for the long term.

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Paper 2580-3: AnIML in a Fully Integrated Laboratory
Burkhard Schaefer, BSSN Software

This talk examines the role of the emerging ASTM AnIML data standard in a fully integrated laboratory. It provides a high-level overview of where AnIML can fit in a laboratory to facilitate integration.

The following aspects are covered:

  • acquiring raw data from instruments and converting it to AnIML
  • cross-instrument and cross-technique data review and analysis
  • reporting based on AnIML data
  • extracting data from AnIML for LIMS and ELN integration
  • strategies for storing AnIML documents

For each item, a brief supporting real-world example will be given.

Paper 2580-4: Techniques for Data Analysis of AnIML Files
Stuart J. Chalk, University of North Florida, 1 UNF Drive, Jacksonville, FL 32224

AnIML is a data storage specification much but unlike traditional databases it is a flat file format and a verbose language creating potentially very large files. These issues present a challenge when considering the on-the-fly requirements of data analysis tools in a laboratory environment. In this presentation strategies and techniques for analysis of data stored in AnIML files is presented. Options for access to specific element nodes within an XML document without the requirement to load the whole document in memory are discussed. Ideas for processing result data in XSLT will also be presented.

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Paper 2580-5: Data Management - An EPA Perspective
Anand Mudambi, Joseph F. Solsky U.S. EPA

Federal and state environmental programs are increasingly using electronic means to transmit, review, store, and retrieve the various types of data required to make environmental decisions. However the electronic systems designed tend to be program or project specific with a heavy reliance on proprietary electronic formats. This leads to compartmentalization of similar types of data (e.g., electronic data from laboratories) which then cannot be easily exchanged between programs or agencies. It also leads to the development of project or program specific tools for generation and review of analytical data which are expensive to develop and modified/change for use by other programs.

This paper will discuss the development and use of non-proprietary standard formats for various types of environmental analytical data. It will include issues with development of requirements, partnerships, and benefits.