The Role of Computers in Chemistry

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The Role of Computers in Chemistry Over the last few decades, the technology of computers has improved in leaps and bounds. Computers have become faster and easier to use, taking milliseconds to do the calculations which once had to be done by hand. There are several areas of chemistry where computers have played a significant role, a few of them I will discuss. In synthetic chemistry it is very important to know what compounds you have created. Chemists rely on spectroscopic techniques to analyse compounds they have made. Nuclear magnetic resonance, mass, infra red and ultra violet spectrometry all depend on computers to control the sensitive equipment and obtain and record detailed measurements. These analytical techniques have allowed chemists to identify the exact structure of compounds, which was previously guesswork based on observations from chemical properties. Molecular masses are known to the microgram, which would be impossible without the aid of the computer. It is obvious that computers are important in taking measurements but they can also be used to predict measurements. There is some very powerful software available for predicting physical properties of compounds. Bond lengths, melting points, vibrational frequencies and properties such as solubility can be predicted using dedicated software based on theories known. Software like this can help you to 'design' a molecule to the specific needs of the chemist. Without the software, it would take hours of calculations to predict the properties. Another important area of chemistry is analysing data obtained from experiments, to look for patterns to prove theories. This can be done by hand, but involves a lot of calculations, which is time consuming and liable to mistakes. Analysing data is often best done using a spreadsheet. Spreadsheets can quickly work out calculations and plot graphs showing a pictorial representation of the data more easily than any human could. Spreadsheets are usually very good at calculating the equation of a best-fit line of a graph, which is often important in chemistry. Having used computers to obtain accurate data, it seems sensible to store it where it can easily be retrieved for reference. It could be stored on paper, filed away in alphabetical order. This is fine until the chemist wants to find data on a group of compounds such as the alcohols, or those with a melting point of over 100oC. This is where storage of the data electronically, using a database, becomes very useful. This makes the searching of data very easy for different criteria such as temperatures, solubility or mass. For example if a mass spectrum produced a parent ion mass of 175, then the database could be searched for all those with the corresponding mass to attempt to find a match. If you couldn't find the correct data in your database, could you look at someone else's? This leads me on to communications and the sharing of data. Networks are very useful in large companies. They allow communication between different computers, and more importantly, the exchange of data. This means a company could have a central database with all the records. This has several advantages. Firstly, the consistency of data. There aren't 50 copies of the same database spread around the company, which can be altered and updated independently of each other leading to inconsistencies. Accessing the same database means everyone gets the same data. Also, because it is on a network server, it can be accessed from any computer connected to the network. Network size can range from a few computers in a room connected to a server, to a company with several sites worldwide. The most extensive network is the World Wide Web, or Internet. This has also provided a valuable communication link, effectively connecting lots of networks together. The Internet ha

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