CHEM 481L - Physical Chemistry Lab: Home

• Mathcad  (required)
• Virtual Substance (required)
• Excel or other spreadsheet software
• Physical Chemistry, by Peter Atkins or other physical chemistry textbook
  • Online physical chemistry books through the library (ebooks)

Project - Use current research to explore the use of computer models to enhance our understanding of important chemistry problems.

• SciDAC - Scientific Discovery through Advanced Computing

Make your notebook as efficient and accurate as possible.  Some more common tips include:

*Use permanent ink.

*Initial and date every page.

*Leave a blank page or two in the beginning for a Table of Contents.

*Draw only a single line through all errors.

*Create a table of chemicals & relevant properties with each experiment.

*Record what you have done.

*Record all observations and explanations of why they happened.

*Be descriptive with titles & headings.

*Start a new page for each experiment.

*At the end of each lab, ask yourself, "Can I recreate this experiment/my results with what I have written down?"

Adapted from "Organizing your lab notebook"

Ten Simple Rules for Reproducible Computational Research

1. For Every Result, Keep Track of How It Was Produced

2. Avoid Manual Data Manipulation Steps

3. Archive the Exact Versions of All External Programs Used

4. Version Control All Custom Scripts

5. Record All Intermediate Results, When Possible in Standardized Formats

6. For Analyses That Include Randomness, Note Underlying Random Seeds

7. Always Store Raw Data behind Plots

8. Generate Hierarchical Analysis Output, Allowing Layers of Increasing Detail to Be Inspected

9. Connect Textual Statements to Underlying Results

10. Provide Public Access to Scripts, Runs, and Results

    Sandve GK, Nekrutenko A, Taylor J, Hovig E. Ten Simple Rules for Reproducible Computational Research. Bourne PE, ed. PLoS Computational Biology. 2013;9(10):e1003285. doi:10.1371/journal.pcbi.1003285.

Here are a few best practices when collecting and using data:

1. Store and backup your data regularly:
   • to safeguard your research investment
   • to make it accessible in the future
2. File naming and Spreadsheet Best Practices:
   • be consistent
   • be descriptive
   • Spreadsheet Best Practices
3. Track Changes
   • use a sequential numbered system, e.g.  v01, v02.
   • don't use confusing labels, such as 'revision', 'final', 'final2', etc.
4. Use standard file formats
   • use easily re-usable formats, e.g. .txt, .csv
5. Document your data with a "read me" file which includes:
   • file names and formats
   • how the data is organized
   • how the data was generated (equipment & software used)
   • how the data was processed
   • README Examples
     • Dryad README Guidance
     • University of Minnesota
6. Keep it secure

For more information on managing your data please see "Best Practices for Managing Research Data"

Excel Help

The ITS Response Center is the first point of contact for IT Support at UNC-Chapel Hill.

• Website (http://its.unc.edu/service/its-response-center/)
• Phone 919-962-HELP
• Semester hours are Sunday 1 p.m.-10 p.m., Monday-Thursday 7:30 a.m.-10 p.m., and Friday 7:30 a.m.-5 p.m. Hours can vary, please check the current schedule.
• Help Site.

The Science Librarians are located on the second floor of Davis Library. They can be contacted by email.

UNC Writing Center

Outlines:

• How to write an outline (video)

• Why and how to create an outline (Purdue OWL)

Abstracts:

• UNC Writing Center - Abstracts - Excellent guide to composing abstracts. Also available as a PDF

Researching in the Sciences (videos)

Author's Guide for submitting an article to the ACS journal Analytical Chemistry

MLA Formatting and Style Guide (online)