AnIML Workshop "Implementing AnIML 1.0"
at PittCon 2011, March 13, 2011 in Atlanta, GA.
Abstract: The development of the The Analytical Information Markup Language (AnIML) is a project hosted by ASTM Subcommittee E13.15 on Analytical Data for organizing, interchanging, and archiving analytical chemistry result data and metadata. The design of AnIML version 1.0 is now complete, and most of the initial key components have been developed. AnIML developers are now turning their attention to documentation and implementation issues. This workshop will begin with presentations on the overall layout out of AnIML files describing where various types of data and metadata are located in, how the components that make up AnIML function, and how to get data and metadata in and out of AnIML. As there seems to be some confusion over the scope of AnIML, we will also address what AnIML is not. We will cover the development and testing of AnIML Technique Definition Documents, which are key components that tailor AnIML for specific analytical techniques. Finally, we will discuss the implementation of AnIML in stage four of the U.S. EPA's Staged Electronic Data Deliverable (SEDD) result reporting format used by the Superfund Contract Laboratory Program.
- 1:00 pm Introductory Remarks - Gary W Kramer
- 1:05 pm The AnIML from 30,000 Ft: What is AnIML and What Can You Do With It? BURKHARD A SCHAEFER, BSSN Software (Paper 100-1)
- 1:30 pm What AnIML is Not GARY W KRAMER, NIST (Paper 100-2)
- 1:55 pm AnIML Technique Definition Document for Chromatography MAREN FIEGE, Waters GmbH (Paper 100-3)
- 2:35 pm Crosswalking AnIML with Legacy Data Formats STUART CHALK, University of North Florida (Paper 100-4)
- 3:00 pm SEDD - An Introduction ANAND MUDAMBI US EPA (Paper 100-5)
- 3:25 pm SEDD - Everything You Wanted to Know... JOSEPH F SOLSKY, US Army Corps of Engineers (Paper 100-6)
- 3:50 pm Discussion
Paper 100-1: THE ANIML FROM 30,000 FT: WHAT IS ANIML AND WHAT CAN YOU DO WITH IT?
Burkhard Schaefer, BSSN Software
Since AnIML 1.0 is around the corner, this talk will provide an update on the overall scope of the AnIML project. It describes the Analytical Information Markup Language (AnIML), and describes a number of use cases that highlight the applicability of the standard to different application domains.
The talk concludes with two case studies on where AnIML has been deployed successfully.
Paper 100-3: WHAT ANIML IS NOT
Gary W. Kramer, NIST, 100 Bureau Drive, Mailstop 8312, Gaithersburg, MD 20899-8312
AnIML is a markup language for analytical chemistry results that provides format and organizational structure for the data, metadata, procedures, and conditions of an experiment. If an experiment has certain elements, AnIML specifies where and how to store these within an AnIML file. However, most of the parametric elements and attributes specified by the AnIML schema and Technique Definition Documents (TDDs) are optional—AnIML has only a very modest set of required parameters. It is up to the author of the AnIML file-writing software to decide what data and metadata are recorded in an AnIML file. AnIML provides the flexibility to handle almost all types of experiments, data, and metadata, but does not contain lists of parameters or data that must be recorded, does not specify how an experiment should be carried out, and does not force a conceptual envisioning of experiments or data.
A data requisite is a concept that specifies required parameters, data, metadata, procedures, etc. for how experiments must/should be carried out. The creation of data requisites is a task for data authorities who decide what needs to be reported and recorded to make the experimental results useful, valid, and fit-for-purpose. Regulatory agencies, company policy committees, institutional managers, consensus standards bodies, journal editors, and major professors are examples of data authorities. A recent example of a data requisite is the so-called MIAME format conceived by the genomics community for reporting the Minimum Information About a Microarray Experiment. Other data requisite examples can be found in standard analytical procedures and national pharmacopoeias developed by regulatory agencies. While AnIML can assist with the recording and even with the compliance-checking of data requisites and data authorities could use the AnIML mechanism for extending TDDs to specify data requisites, the AnIML development group is not currently involved with data requisite specification.
Paper 100-3: ANIML TECHNIQUE DEFINITION DOCUMENT FOR CHROMATOGRAPHY
MAREN FIEGE, Waters GmbH
AnIML Technique Definition Documents are key components that tailor the AnIML standard for specific analytical techniques. One of the first analytical techniques taken on by the committee is chromatography. As chromatography is a separation technique, it takes a special position within the techniques targeted for AnIML.
This workshop will discuss the status, development, testing and applicability of the AnIML Chromatography Technique Definition Document and the lessons learned during the exercise.
Paper 100-4: CROSSWALKING ANIML WITH LEGACY DATA FORMATS
Stuart J. Chalk, University of North Florida, 1 UNF Drive, Jacksonville, FL 32224
The AnIML specification advances user capabilities to store (long term) scientific data from analytical instruments. One of the key features in the specification is that it has been developed so that previous standard formats can be converted to AnIML without loss of data. This presentation highlights the conversion of legacy formats into AnIML and issues/perspectives associated with that conversion. A discussion of best practices for conversion of data will also be presented.
Paper 100-5: SEDD - AN INTRODUCTION
Anand Mudambi, U.S. EPA
Staged Electronic Data Deliverable (SEDD) is a format for the delivery of laboratory analytical data. It is primarily being used in the enviromental arena but can also be used by other industries dealing with analyses such as pharmaceuticals. Current SEDD users include EPA and US Army Corps of Engineers. SEDD provides the format for reporting upper level laboratory data (sample results and related Quality Control information) whereas AnIML provides the format for reporting instrument data and related measurement parameters.
Paper 100-6: SEDD - Everything You Wanted to Know...
Joseph Solsky, U.S. Army Corps of Engineers
Staged Electronic Data Deliverable (SEDD) allows for the reporting of laboratory analytical data using four stages of increasing complexity. This allows laboratories to report this data ranging from sample results only to enough information that allows users to recalculate the reported results. SEDD does not include instrument level data but can be linked to AnIML. This would allow for the reporting of a data package which would include both sample results and associated instrument level data. Such a package could be reprocessed without using the original hardware and software used to generate it.