New software solutions for analytical spectroscopists

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Abstract

Analytical spectroscopists must be computer literate to effectively carry out the tasks assigned to them. This has often been resisted within organizations with insufficient funds to equip their staff properly, a lack of desire to deliver the essential training and a basic resistance amongst staff to learn the new techniques required for computer assisted analysis.

In the past these problems were compounded by seriously flawed software which was being sold for spectroscopic applications. Owing to the limited market for such complex products the analytical spectroscopist often was faced with buying incomplete and unstable tools if the price was to remain reasonable. Long product lead times meant spectrometer manufacturers often ended up offering systems running under outdated and sometimes obscure operating systems. Not only did this mean special staff training for each instrument where the knowledge gained on one system could not be transferred to the neighbouring system but these spectrometers were often only capable of running in a stand-alone mode, cut-off from the rest of the laboratory environment.

Fortunately a number of developments in recent years have substantially changed this depressing picture.

A true multi-tasking operating system with a simple graphical user interface, Microsoft Windows NT4, has now been widely introduced into the spectroscopic computing environment which has provided a desktop operating system which has proved to be more stable and robust as well as requiring better programming techniques of software vendors.

The opening up of the Internet has provided an easy way to access new tools for data handling and has forced a substantial re-think about results delivery (for example Chemical MIME types, IUPAC spectroscopic data exchange standards).

Improved computing power and cheaper hardware now allows large spectroscopic data sets to be handled without too many problems. This includes the ability to carry out chemometric operations in minutes rather than hours. Fast networks now enable data analysis of even multi-dimensional spectroscopic data sets remote from the measuring instrument. A strong tendency to opt for a more unified graphical user interface which is substantially more user friendly allows even inexperienced users to rapidly get acquainted with even the complex mathematical analyses.

Some examples of new spectroscopic software products will be given to demonstrate the aforesaid points and highlight the ease of integration into a modern analytical spectroscopy workplace.

Introduction

The analytical spectroscopist will now (if the investment is available) or in the immediate future find him or herself working in a computerized environment only dreamed of a few years ago. A number of the main features which mark out this much improved state-of-affairs will be listed. The new tools, networking utilities and facilities will enable hard pressed analysts to keep up with the constantly increasing workloads. This also puts an obligation on employers, whether they be academic or in industry, to ensure that their staff are all trained and re-trained to use the new methods. This investment in an employers best assets — their staff — can only be of long-term benefit to the organizations concerned. It should also be remembered that the end product from analytical spectroscopy is not the spectra but the scientific publication or report based on the data measured.

Section snippets

Interoperability

A greatly improved interoperability between various hard and software systems is becoming the norm. The introduction of a modern graphical user interface and multi-tasking operating system Windows NT4 into the spectroscopic workplace has forced the development of more stable software code. Although data could be transferred via the windows clipboard as poor resolution graphical images for many years, more and more manufacturers are implementing dynamic data exchange between their specialist

Reference data delivery

Various organizations are now presenting reference data on the Internet. Although one of the most interesting developments has been the arrival of the National Institute of Standards (NIST) Webbook. This can be accessed via http://webbook.nist.gov/ and provides a wide range of chemical information (especially thermodynamic data) and includes a limited collection of infrared and mass spectra as well as electronic/vibrational spectra. This collection of data is continuing to expand.

A commercial

Idiot-safe software?

One of the most promising developments has been the increased production of more ‘user-friendly’ software for the spectroscopist. In previous years the active spectroscopist would have had to be something of a computer programmer and network manager all rolled into one in order to link powerful computing applications to the spectrometer environment. This state-of-affairs was mostly because of the use of obscure operating systems and hardware platforms by spectrometer manufacturers. At times it

Difficulties with windows international settings

Unfortunately various manufacturers of spectroscopic software have not realized that when their software is installed on various non-English language Windows operating systems then their simple software call to write a real number can result numbers being written with commas acting as decimal separators instead of decimal points. This may be desirable when dealing with applications that can handle these language conventions but must be avoided when exporting scientific data files in an

IUPAC and data standards

The International Union of Pure and Applied Chemists (IUPAC) supports a working party to co-ordinate the development of new scientific data standards [10]. This Working Party on Spectroscopic Data Standards reports directly to the Standing Committee on Printing and Electronic Publications and was set up to centralize the development of such standards after several commissions within IUPAC were seen to be working on essentially identical standards projects simultaneously. Currently there are

Conclusions

The advances listed here have certainly aided the spectroscopist in increasing productivity to meet increasing workloads, and have enabled the spectroscopist to concentrate more on the tasks for which they are really employed.

However, it should be noted that the discussion meeting held at the European Congress on Molecular Spectroscopy in Prague in 1998 revealed that most participants still regarded a lack of compatibility between their software packages as a major hindrance in their work [11].

Acknowledgements

The author would like to thank Peter Lampen, Peter McIntyre, Bob McDonald and Doug Rutledge of the IUPAC CPEP Working Party on Spectroscopic Data Standards (JCAMP-DX); molecular spectroscopists – Rüdiger Kuckuk, Brigitte Stubenrauch, Uli Barth and Dr. Wieland Hill, and mass spectroscopists – Rita Fobbe, Helmut Mayer, Helma Geltenpoth, Ralf Krüger and Dr. Jürgen Nolte, colleagues working on organics in water and bound residues projects who were willing and competent beta-testers for various new

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