Resources: Pittcon 2010

AnIML Workshop "An Analytical Data Standard for the Lab and the Enterprise"
at PittCon 2010, March 1, 2010 in Orlando, FL.

Abstract: The development of the Analytical Information Markup Language is a joint undertaking of ASTM and IUPAC for organizing, interchanging, and archiving most analytical chemistry result data and metadata. AnIML is the first data format that provides a comprehensive, standard structure for today’s complex multi-technique, multi-detector, multi-instrument, multi-sample analyses. With the approval of the basic AnIML standards, we are now in a position to roll out AnIML to vendors and users using UV/vis, IR, MS, 1D-NMR, chromatography, and combinations of these techniques. This workshop will cover aspects of AnIML that demonstrate what it offers to the analytical community, such as ensuring data quality, promoting data sharing, verifying data integrity, and establishing data validation, as well as a general justification for using AnIML in both lab and enterprise environments. Most of the presentations will include demonstrations depicting the use of AnIML with various techniques including examples showing how AnIML files can be composed from instrument data and decomposed by data handling applications.


  • 8:00 am Introductory Remarks - Gary W Kramer
  • 8:05 am Introduction to AnIML: What It Is and Where We’re At GARY W KRAMER, NIST (Paper 370-1)
  • 8:40 am Composing and Decomposing Techniques in AnIML Files MARK F BEAN, GSK (Paper 370-2)
  • 9:15 am Data Sharing with AnIML across the Lab and Enterprise DALE O'NEILL, Agilent Technologies (Paper 370-3)
  • 9:50 am How AnIML Promotes Data Quality and Integrity JAMIE MCQUAY, Scimatic Software (Paper 370-4)
  • 10:40 am Converting Legacy JCAMP-DX and ANDI Data to AnIML MAREN FIEGE, Waters GmbH (Paper 370-5)
  • 11:15 am SEDD - A Path Forward ... JOSEPH F SOLSKY, US Army Corps of Engineers, Anand R Mudambi (Paper 370-6)
  • 11:50 am Lessons Learned from Implementing the Analytical Information Markup Language (AnIML) BURKHARD A SCHAEFER, BSSN Software (Paper 370-7)
  • 12:25 pm Discussion


Gary W. Kramer, NIST, 100 Bureau Drive, Mailstop 8312, Gaithersburg, MD 20899-8312

The Analytical Information Markup Language (AnIML) is an extensible markup language (XML)-based toolset for dealing with analytical chemistry result data and metadata. It provides a comprehensive standard structure for organizing such data and metadata so that they may be interchanged between instruments, between instruments and applications, and between applications without loss while providing audit trails and maintaining data integrity through digital signatures. AnIML also provides pathways for archiving analytical result data that are independent of computing platforms and operating systems.

The basic foundations (the core and technique schemas) of AnIML version 1 are now complete. Technique definition documents, the mechanisms that map the nuances of a particular analytical technique onto the AnIML core schema, are being prepared for five common analytical techniques: UV/Vis spectroscopy, IR spectroscopy, chromatography, mass spectrometry, and 1D NMR spectroscopy. Documentation that specifies and explains AnIML is being created, and when all the necessary documents are complete, the documents will be balloted through the ASTM E13.15 subcommittee on Analytical Data. This presentation will conclude with a progress report on the development of the AnIML standards.

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Mark F. Bean, GSK, Up12-210, 1250 South Collegeville Rd, Collegeville, PA 19460

AnIML techniques group themselves into sample alteration, detection, and post-processing techniques which permits composing of hyphenanted techniques. Splitting off or decomposing technique subsections from a hyphenated AnIML file so they can be archived or mailed should also be possible.

The relationships required to represent hyphenated techniques are complex while XML is by-nature hierarchical: a parent can have many children, but a child can only have a single parent. The best XML solution is XPath referencing. This paper will discuss the arrangement of techniques in hyphenated or composed AnIML files.

(Presentation not currently available)

Dale O'Neill, Agilent Technologies, 5050 Hopyard Rd. Suite 415, Pleasanton, CA 94588

Sharing data across many labs in an Enterprise is difficult. There are multiple lab instruments producing an extensive amount of information for each analytical application. Further, each application produces multiple versions and iterations of the data. These applications also are designed to produce data for specific analytical techniques. So how is the problem of sharing data resolved?

Centralizing the data is a start, enabling multiple lab members access to it. Putting data into a controlled environment can help solve the accessibility and security problem. But once the authorized people have access to the data, viewing the data becomes the next stumbling block.

Viewing analytical data is not easily resolved. The list of current viewers probable matches the list of applications that generates the data. The viewers try to handle many different formats, including Binary, ASCII, JCAMP, AIA, AnDI, netCDF, SPC, GAML, ACAML, as well as many other formats. Some viewers come with translators and, for a fee; can perform custom translation. This can become very costly to a lab manager.

Reprocessing data is the ultimate solution in an enterprise environment. If lab personnel could get controlled access to the data, with the ability to view the correct content, wouldn’t this be the ultimate way to reprocess the data? Today, as it is with viewing, this is only possible if you have the instrument software.

You must start with the data, to begin to resolve these issues. The data must be well defined, have extensions for company additions, and provide for future expansion.

In my presentation I will both discuss the issues of collecting data across the enterprise, and provide valuable insights as to what you can do today to plan for tomorrow.

(Presentation not currently available)

Jamie McQuay, Scimatic Software, 436-550 Front St. West, Toronto, ON M5V3N5, Canada

The ASTM Subcommittee E13.15 is currently developing the Analytical Information Markup Language (AnIML). This standard will provide a defined data format, making the contents of a file accessible to any AnIML aware software application.

Data quality is an important aspect when it comes to analytical data. To assist with preserving a measured experiment, a set of metadata is stored within the AnIML formatted file. This metadata describes the data that was collection by providing information for various technique parameters.

In regulated laboratory environments, the integrity and security of the data is an ongoing concern. An overview of how AnIML is used to promote data integrity in the laboratory will be given. By storing audit trail data and digitally signing the AnIML file contents one can verify the process in which the data was generated and that it has not been tampered with.

This talk will demonstrate the viewing of the metadata and the audit trail data that is stored within an AnIML file.

(Presentation not currently available)

Maren Fiege, Waters GmbH, Europaallee 27, Frechen, D 50226, Germany

This talk will discuss the implications of moving analytical data standards forward as new standards arise - both from a standard development point of view as well as from a user perspective.

Click to downlaod presentation

Joseph F. Solsky, US Army Corps of Engineers, 1616 Capitol Ave, Suite 9200, Omaha, NE 68102, Anand R. Mudambi

EPA’s Contract Laboratory Program (CLP) is a national program for analyzing samples from Superfund sites. The CLP has recently adopted a new XML electronic data deliverable called SEDD (Staged Electronic Data Deliverable). SEDD is agency and program neutral and comes in sequential stages that build on each other (Stages 1, 2a, 2b and 3), with more data being reported in each successive higher stage. CLP’s EXES software electronically reviews and assesses these SEDD files.

A SEDD Stage 4 is currently being considered that would add the raw data instrument files. Discussions have begun between EPA and NIST to see if AnIML can be incorporated into SEDD to create Stage 4. CLP’s entire data package could now become electronic. The advantages of such a union would be many. The progress of this collaborative effort to date will be discussed.

(Presentation not currently available)

Burkhard A. Schaefer, BSSN Software, Otto-Hahn-Str. 11, Mainz 55129, Germany

The Analytical Information Markup Language (AnIML) is a standardization effort of the E13.15 Sub-Committee of the American Society for Testing and Materials (ASTM). AnIML defines an XML-based format for documentation of laboratory experiments and their results. It is suitable for a wide range of analytical measurement techniques.

This presentation reports on our implementation of AnIML-based software and its use in LC-MS and GC-MS laboratories. In the first part, we describe our requirements for an AnIML deployment. We then present the architectural foundation chosen for our implementation. A description of the tools we have built based on this architecture follows.

The second part presents the strengths and weaknesses of AnIML we have encountered during the implementation. The presentation concludes with a set of best practices for AnIML deployments.

(Presentation not currently available)