lab

 

Welcome to the Chemical Analysis Metadata Platform website

This project is focused on defining the important metadata (data about data) needed to describe a chemical analysis methodology.  The idea is to evaluate the current and future needs for accurate representation of both classical (wet chemical) and instrumental analysis procedures and present a unified approach to metadata nomenclature, data types, data structures and semantic annotation.

So what does that really mean? Well, in the growing movement toward semantic annotation of science data there is a real need to provide descriptors (metadata) for all parts of science.  With the exponential growth in raw data, having descriptors allows researchers a way to easily (we hope) provide context to the work they are doing.  So, because the area of chemical analysis is so broad, and that it is likely that many groups will try and create there own standards for contextualizing the area, this project aims to provide an extensible platform that:

  • identifies key metadata for chemical analysis
  • outlines recommended practices for reporting the metadata
  • defines controlled vocabularies for important metadata (e.g. analysis technique, sample matrix)
  • defines an ontology for both metadata items and groups of metadata items

NOTE: this project is about defining a platform.  It is not, per se, about defining standards (i.e. defining what metadata must be used).  However, standards are the application of the ChAMP platform in a particular area, and so we will also link to them once they are developed.

Recent Updates (5/1/15)

2015 was a very productive time all the way through the end of the RSC funded phase of the project (5/1/15).  Stuart will continue to work on the project over the summer and is actively looking for additional funding. Collaboration opportunities and being explored with IUPAC and the RDA. If you are interested in supporting the development of ChAMP contact Stuart ASAP to keep the momentum going.

For more information on the project look at the overview page linked top right. Stuart and Tony.

1996 - Jay K. Trautman
1997 - Jonathan Sweedler
1998 - Robert T. Kennedy
1999 - David E. Clemmer
2000 - Kimberly A. Prather
2001 - Sylvia Daunert
2002 - (no award given)

• 2003 - Stephan J. Stranick
2004 - David C. Muddiman
2005 - Jason B. Shear
2006 - Neil Kelleher
2007 - Garth J. Simpson
2008 - Laurie E. Locascio
2009 - John R. Engen

ChAMP is designed to be flexible - the parts can used and reused in many different ways by developers.  That is a good thing because it allows development to be defined by the application area.  However, developers may have a had time knowing where to start, so what follows is a set of best practices (and guidelines) for implementation of ChAMP or any similar project.

Best Practices

  • Look at how ChAMP is organized.  Think about your project in a similar way.
  • Define the scope of your application. Articulate specifically what areas it will not cover.
  • After defining metadata needed for your application evaluate which items can be represented by ontologies that already exist (not just CAO)
  • Wherever possible, make the name singular.  This may seem strange relative to common usage but makes better sense when multiple terms get separated in, for instance, RDF
  • Do not include numeric digits or special characters in metadata names
  • Use camel case (e.g. camelCase) for metadata names that would logically have spaces
  • For each metadata item
    • define its data type (use of the XML data types is recommended)
    • decide whether it should be represented by a controlled vocabulary, enum list, or set of terms
    • determine if the metadata item should occur multiple times or only once for the thing it is describing
  • For those metadata that should be controlled vocabulary based, use published vocabularies from national organizations in the domain OR if none exists consider working with a discipline group to create and publish an open vocabulary
  • In cases where a large amount of metadata is needed, consider separating the items into categories to help manage them and think at a higher level about the types of metadata that are important to project.  This makes it easier to see gaps in metadata coverage.

Guidelines

  •  Look at the examples on this website.  They show concrete implementations of ChAMP in both XML and JSON-LD

In a number of instances a new method is developed from an existing one.  In these situations it is sometimes difficult to appreciate why a method is better/different especially when it is a smaller change.  This category of metadata was developed in order to capture more detail about a method(s) from the perspective of the chemistry or processing of samples, i.e. the use of different material, glassware or small components of an analytical system.  For instance, the addition of a new chemical to a reagent may add stability that improves the reliability of a method, or the use of a different analytical column affords a faster or lower interference detection. If you have a better name for this category than materials send your suggestion to This email address is being protected from spambots. You need JavaScript enabled to view it..

  • chemical: a synthesized or purchased amount of a chemical substance that is an important part of the analysis (string) [04-29-15]
  • solution: a prescribed solution that is part of the processing or reaction with the analyte in an analysis (string) [04-29-15]
  • glassware: containers, utensils, and apparati that are made of glass and are important in the chemical analysis process (string) [04-29-15]
  • component: a general category for other pieces/parts that are used specifically in a procedure, e.g. analytical column (string) [04-29-15]