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Neither instruments nor informatics alone

The 10th anniversary of a publication like Scientific Computing World is an excellent time to take stock of the rapidly developing field of scientific computing, whose importance and impact is still in the early stages of maturity in comparison to the impact of computerisation in other industries.

Not only have the last 10 years seen enormous advances in the computing power at the fingertips of analytical chemists, it has seen an even greater rise in the burden of work placed on their shoulders. Fortunately, this has also been a great period for software vendors, who have been able to take advantage of increasingly stable operating system environments, better development tools, and the advance of corporate computer networks that are capable, for the first time, of approaching the data transfer capacities that make many advanced scientific computing applications viable.

With continued regulatory pressures, and the increasing need to manage greater volumes of information, the next 10 years will see advances in scientific computing even more profound than the last decade.

Data availability
Computer system ubiquity, especially PCs, coupled with the regulatory demands described below is allowing and driving the need to keep data 'alive' for much greater periods of time. This is the essential pre-requisite to the successful implementation of advanced data/ information/knowledge management tools. Making this goldmine available to the knowledge prospectors in the corporate and academic fields of the future allows information to be re-cycled or re-purposed, which greatly increases the value of our customers' scientific data.

These new systems are also designed from the start to allow 24/7 access from anywhere in the world. We clearly recognise the emergence of global structures, which not only dominate the way our industrial customers are organised, but which are increasingly reflected in the way our top academic research groups also work.

As we know, the availability of computer systems can greatly enhance users' productivity, and is one metric for return on investment. However, as we move ahead, a greater value and return on investment is the ability to share gathered data and information with colleagues down the corridor and around the globe.

Regulatory affairs
The spread of 'regulation' in its widest sense has also made itself felt on a global scale. Whether we are talking about pharmaceuticals, food, or drinking water, the requirement for manufacturers to ensure that quality guidelines have been met has increased the workload and the importance of the analytical laboratories.

Here, the laboratories have had to look to their instrument and software vendors for significant performance and reliability increases, and have been fortunate to have, on the whole, been well served by their manufacturers.

The regulatory pressure, especially on the pharmaceutical sector, but in the future probably extending to other industries, has driven analytical labs to invest in data systems capable of analysing and managing the increasing data generated, managing and controlling the analytical instrumentation, and meeting government qualification requirements. Those companies with the vision to push through good laboratory informatics and electronic information management projects will see the benefits in the mid- to long-term.

Future needs and goals
In the last 10 years, advances in scientific computing, from data analysis to system control, to overall data management, have solved many of the problems that revolved around the handling of scientific information. Data now has a greatly enhanced lifetime and can be made globally available at the click of a button.

So where do we go from here?
Continued innovation in lab processes and instrumentation has yielded amazing new techniques, enhancing laboratory productivity in such areas as high-throughput syntheses and screening but, simultaneously, has brought a vast increase in the numbers of samples to be analysed, putting greater pressure on personnel.

Solutions lie in increasing the throughput of the analytical equipment as exemplified by the Acquity UPLC system, which can provide an order-of-magnitude increase in the speed, sensitivity, and resolution of liquid chromatography analyses. This means that the computer software and data analysis packages not only have to handle the increase in data load, but must make the task of assessing this data more intuitive. The enhanced level of automatic data processing in such systems also requires a degree of transparent validation to ensure the results' integrity. And finally, we need to solve the problem of harvesting, preserving and presenting the knowledge garnered.

In the next 10 years, all the decisions, the supporting reasoning, and the surrounding discussions that make up the day-to-day process in a laboratory, will be captured, managed, and archived through an electronic scientific computing system, without the need for manual and paper-based processes such as cutting and pasting into laboratory notebooks.

Our commitment to provide customers with tools to enhance their productivity and effectiveness has convinced Waters Corporation to make the necessary investments and to assume a leadership role in the growing field of laboratory informatics.

Dr Rohit Khanna is vice-president, worldwide marketing, at Waters Corporation

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