Advances in spectroscopy: the Internet is changing everything

Since 1995 there has been explosive growth in the use of the Internet by the general public. The penetration of the Internet into society is also fundamentally changing the face of scientific, chemical and spectroscopic research. By James Duckworth and Chris Draves.

For spectroscopists, the advent of the Internet has meant better access to publications, information and specifications on commercial instrumentation. However, there has not been any real compelling reason for them to use the Internet on a daily basis in their research. A new online service called is about to change that forever.

Until about 15 years ago, spectroscopists were forced to spend hours searching through books of spectra to attempt to visually match the spectra they measured of their samples. With computerisation of spectrometers came the ability to perform rapid and reliable spectral searching against large digital databases of spectra. At the time, this was a revolutionary development as it dramatically reduced the time it took spectroscopists to identify their compounds.

However, it was still time consuming to measure all the necessary compounds to build up the digital libraries. Due to this, a new commercial industry evolved to create database search software and spectral libraries. There is a substantial amount of work involved in developing high commercial-quality collections of spectra. While the information value to spectroscopists is very high, not everyone could afford them. This was especially true of smaller labs, researchers involved in short term projects, educational institutions where the need to search spectral databases is infrequent.

Now, in the age of the Internet, where it is possible to access powerful computers through a simple web browser, comes the next revolution in searching spectral database; online access. A new online service called is now available which takes advantage of the awesome connectivity of the Internet to offer every chemist and spectroscopist access to large, commercial-quality FTIR and Raman spectral databases at affordable prices. The service is a joint development between Nicolet Instrument Corporation and Galactic Industries Corporation and represents the first web-based service to provide online searching of a comprehensive Infrared and Raman database.

The Internet is the ideal way to make use of spectral databases. Since the Internet is always aon', there is never a need to locate a computer that has software or libraries installed; just start up a web browser and go to As more and more people have access to the Internet at work, the ability to connect multiple users around the world to a single powerful computer makes it the obvious choice for delivering a comprehensive spectral database search product. In addition, uses a apay as you go' model to search the databases. There is no up-front investment in special software, libraries or any other extras. Chemists can purchase search packages online that meet their needs and their budget.

Currently the web site offers two services; a Text Search and a Spectrum Search. In a Text Search users can locate and view spectra by compound name, CAS number, or chemical formula. However, the Spectrum Search feature is much more powerful. Users simply upload their data files and the server computer quickly compares it to every spectrum in the database and shows the spectra of the best matches all using a standard web browser. Nearly every major instrument and software file format is supported; there is no need to aexport' data files to other formats.

As one of the largest FTIR spectrometer vendors, Nicolet Instrument Company working with the Sigma-Aldrich Chemical Company, as well as other companies and research organisations has developed extensive collections of spectral databases. With, nearly every Nicolet collection is now online; the database contains 71000 Infrared Spectra and nearly 16000 Raman spectra.

Galactic Industries Corp, one of the leading spectroscopy software vendors, developed the web site around its Spectral Server product. The software is the heart of the service and performs automatic translation of the data files, searching the database and display of the spectroscopic data using interactive Java applets.

The Internet has proven its value as a tool to deliver information. Other organisations and industries such as stock market investment companies, university library consortia have realised the value in offering pay-per-view access to information online. Infrared and Raman spectra are excellent examples of information products that can be used on the Internet, but with, we have a broader vision of delivering content that can help users in their projects or reports.

Such content can feature articles and tips on spectral interpretation, sample handling and more. One such programme available to users is the Nicolet Spectral Interpretation Guide. Through a browser plug-in called Neuron, users can open the Interpretation Guide and have access to tips on interpreting spectra of Aliphatic and Aromatic compounds at the same time they are reviewing the spectra from their search.

Rewarding your customer is critical when creating an online community, and this can be done through new and interesting content. It is all about getting the most out of your data.

Support is the Key!

When we came up with the concept for, we realised that strong support was very important to the success of this project. So we have given users several levels of support to get answers to their questions. The web site has been organised to offer users numerous sources of information from context sensitive help, collaborative newsgroups, and FAQs (frequently asked questions) to a searchable knowledge base and expert articles. Users are invited to participate, interact with other scientists and develop information and content to help on another.

Lastly, there may be some cases where customers have a difficult spectrum to interpret. This may require professional services of a trained spectroscopist. to provides access to the Nicolet Custom Solutions group.

James Duckworth is with Galactic Industries Corp. and Chris Draves is with Nicolet Instrument Corp., Madison, WI, USA.

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