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Chemistry and Computers

In: Computers and Technology

Submitted By kleanfacekartel
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The benefits of Chemistry in Computers

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 analyzing 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. Analyzing 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

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