STANDARD DATA FORMATS FOR ANALYTICAL SYSTEMS: STATUS AND CHALLENGES

Maren Fiege1, Gary W. Kramer2and the ASTM E13.15 subcommittee

INTRODUCTION HOW ANIML WORKS COMPLIANCE ASPECTS STATUS

What does “AnIML” mean? Challenge: Accommodate complex experiments Validation of AnIML files Audit Trails • Requirements document completed
Challenge: Create a standard format for
all analytical data to overcome the • Core Schema completed
“AnIML” is an acronym for “Analytical Information For complex experiments, multiple Technique With the techniques described in the Technique AnIML provides a full item-by-item audit trail
shortcomings of existing standards • Technique Schema completed
Markup Language”. Definitions can be used. Definitions and Extensions, AnIML files can be including comments and a possibility to sign.
validated. A reference validation tool will be provided • Naming and Design Rules for Core and Technique
Requirements: Schemas completed
Basics by ASTM and NIST.
Digital Signatures • Technique Definition for UV/Vis nearly completed
• Flexible enough to represent analytical chemistry 1
AnIML is based on XML (eXtensible Markup • Technique Definitions for Chromatography, IR, and MS
• Syntactic Validation
data Language), a simple, very flexible text format. AnIML incorporates digital signatures according to the in progress
• Checks Document Against Schemas
• UV/Vis, IR, Chromatography, NMR, MS, IMS... Each and every AnIML file adheres to the same “Core” XML-DSig3 standard by the W3C/IETF.
• Format Signatures can be applied to the entire file, or parts
• Hyphenated techniques XML Schema2. Release of the first set of standard documents
• Element Completeness of it to protect it from undetected tampering. through ASTM is planned for 2009.
• Multi-sample techniques such as array-based
assays (titer plates), kinetics experiments, • Data Types
• Bounds/Limits Checking • The XML document is “serialized” Initially supported techniques will include UV/Vis, infrared,
analytical mapping
• A cryptographic hash function is applied NMR, mass spectrometry, and liquid and gas
• Strongly constrained to ensure data interchange • Data ≤ or ≥ a Limiting Value
• The result is encrypted by an asymmetric key chromatography. More techniques will follow.
and interoperability and to enable creation of • Data Between or Outside of Ranges of Values algorithm
generic data viewers • Semantic Validation • A single-byte difference would invalidate the digital AnIML is a joint effort of the ASTM E13.15 subcommittee
• Simple to understand • Correct Unit Types signature on Analytical Data and the IUPAC CPEP Subcommittee on
• Extensible to satisfy current and future needs of • Inclusion or Exclusion of Values in Sets Electronic Data Standards (SEDS)4.
vendors, corporate interests, users, and new • “Appropriateness”
technologies More Information:
• Sufficient metadata for result interpretation
Figure 1. Core Schema.
• Sufficient metadata for reprocessing
Figure 3. Bringing it all together.
EXAMPLE
• Conversion from prior standards (JCAMP-DX and
ANDI) The Core Schema provides a general structure for the The following is an example of an AnIML file containing data from a complex
• Platform independent data to be stored: analytical technique:
• Distinguish between raw, processed, re-processed, • Sample Information Challenge: Accommodate vendor- or user-
and simulated data • Measurement Data (curve and metadata) specific additions
• Provide sufficient commonality so that technique- • Continuous and discrete data The standard Technique Definitions only contain
constrained software can read technique-specific • Sparse and incomplete data generally agreed-upon structures and metadata.
sections of multi-technique files
• Non-plotted dimensions
• 21 CFR 11 compliance; electronic signatures AnIML is flexible enough to accommodate additional
• Independent and dependent axes
• Verifiable, validateable data by creating Technique Extensions. Like Technique
• Audit Trail Information
• Long term stable, human readable Definitions, they are based on the Technique Schema.
• Digital Signatures
Design Goals: The “Technique Definitions”, based on a separate
“Technique Schema”, provide technique-specific data
• XML based format Figure 6. Parties involved in the development of
dictionaries and a blueprint of how to arrange the
• Network friendly; easy parsing and viewing AnIML.
data in the structure prescribed by the Core.
• Broad industry support through common data
dictionaries
• http://animl.sourceforge.net
• Proposed format uses data dictionaries from:
• http://www.animl.org
• JCAMP-DX
• ANDI (netCDF)
• IUPAC Gold Book
• ASTM Terminology References
• Independent, separate techniques
1. http://www.w3.org/XML/
• Sample and workflow tracking
2. http://www.w3.org/XML/Schema
Figure 2. Technique Schema and Definition. Figure 4. Technique Extensions. 3. http://www.w3.org/TR/xmldsig-core/
4. http://www.iupac.org/standing/cpep/
Figure 5. Complex LC-MS-UV experiment in AnIML (simplified). wp_jcamp_dx.html
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