It:intro-2011

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Chemical Information Technology 2014-2015

A series of lecture demonstrations and workshops by Dr. Andrew McKinley and Dr. Paul Wilde [email a.mckinley, p.wilde]

Course Overview

The CIT course is designed to give you an introduction to using information services in your pursuit of your studies and to give you grounding in the tools used by the chemistry sector at large.

New services are being implemented all the time, and new features added to existing services; these pages are to serve as a guide to services, and the Wiki format allows anyone (with an IC login) to edit and update - this allows you to update the pages if you spot a mistake or become aware of a useful resource to share with others. Please do feel free to log in and annotate the pages if you see areas for improvement (though be aware that this cannot be done anonymously!)

As of August 2012 there were:

• 69,068,881 organic and inorganic molecules and substances
• 63,925,835 biological sequences
• undertaking 57,830,398 described reactions
• for which there are >2 billion reported experimental properties
• described in >1 million scientific articles, 250,000 patents and 4,500 books published each year across 10,000 chemistry journals and databases.

Finding information is less like finding a "needle in a haystack"; more like finding a *specific piece of hay* across 100 haystacks!

Intended Learning Outcomes

By the end of the course, students should:

1. Recognise the wide availability of chemistry search tools.
2. Understand the importance of correctly citing information sources.
3. Identify appropriate search tools for a given task.
4. Implement searches of the scientific literature to find information.
5. Employ bibliographic tools to store information.
6. Demonstrate appropriate citation of information sources.
7. Generate enthusiasm for chemistry in a wider context through related reading.

Use these learning outcomes as a framework to measure your progress through the course - as you write your report, reflect upon these outcomes and ask yourself if you have achieved them!

Structure of the course

1. Lecture classes (Pippard LT, Level 5, Sherfield Building)
   • IT for lecture courses, tutorials and set projects
     • Managing your computer desktop and location
     • Accessing lecture notes and submission of assignments
     • Bibliographic searches and accessing scientific journals
     • Using software for preparation of reports and assignments
   • IT for laboratories and reports
     • MSDS Safety sheets
     • Property based searches
     • Using ChemDraw (and others) for 2D structure based searches
     • 3D Structure-based searches and Molecular Biology
2. Coursework classes
3. Assignment

Workshop slots

You will be allocated one of four groups (A1, A2, B1 and B2, listings can be found here). Workshops take place in the Computing Room on the First floor of Chemistry C1, room 135 in your usual lab groups with two 3hr sessions per student.

• Group A1: Thursday 11th October and Friday 26th October 2012, 14:00-17:00
• Group A2: Thursday 18th October and Friday 2nd November 2012, 14:00-17:00
• Group B1: Monday 8th October and Monday 22nd October 2012, 13:00-16:00
• Group B2: Monday 15th October and Monday 29th October 2012, 13:00-16:00

During these hours the computer suite is reserved for your group and demonstrators will be available to answer your questions in the class. Please do feel free to work on this course outside of these hours - students doing course and study work always have priority over students using the computers for non-chemistry related uses.

Lab Coursework

You are encouraged to work through the examples in this course at your own pace, and you should not feel that everything must be completed in the scheduled sessions.
There is one assignment provided for this course, and details may be found here. There is no 'start time' for this, but all projects must be ready for presentation by the 9th November:

• Presentations will be made at 14:00, Friday 9th November

Everyone will be encouraged to participate and you will be presenting not only to staff, but also to your peers!

Course History

This course is heavily based on that delivered by Professor Henry Rzepa from 1995 to 2010; the notes presented for this course are derived from those written by Prof. Rzepa, and much of the content is directly taken from his notes which are still available for reference on this wiki.

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