Tamara T. Vakili

C371 Chemical Informatics I Project

Digitizing and Indexing Groth’s Chemische Krystallographie

Section B135

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

C371 Chemical Informatics I Project Report

Tamara T. Vakili

 

 

 

1.  Problem Statement

 

The project that my classmates, Dan Tyler, Rebecca Whelchel, Senait Araia and I chose to do was the Digitizing and Indexing Groth’s Chemische Krystallographie project. 

The project was designed for the participants to choose an acceptable format and to scan the material given and place it on the web with easy access.  The work has been done in German, so the tasks of determining English names, CAS registry numbers and the construction of SMILES codes are also part of the project.

Groth’s Chemische Krystallographie is a useful known resource for organic chemists who investigate inclusion compounds.  The five-volume work was published before 1923. 

2.  Approach to the Problem

My classmates and I decided to split the work between each of us.  My task was to create SMILES codes for the molecules.  Senait also created SMILES codes, Dan created the CAS #’s and determined the English names and Rebecca put the information in the database and created the power point presentation.

The resources I used to solve the problem of creating the SMILES codes were the scanned pages of the Groth’s Chemische Krystallographie pages and the SMILES tutorial found on the C371 schedule website in oncourse.  I also used the program, Microsoft EXCEL, to paste the SMILES codes that were copied from the SMILES tutorial.

3.  Your Role in the Project

To accomplish the project, my classmates and I met several times to discuss the project guidelines.  We decided on the project we wanted to work on and we familiarized ourselves with the material and what database to choose.  We then decided to divide the work between each of us.  We also discovered that we were not responsible for scanning pages, so we re-divided the work.  We met several times after that to share our progress on the project.  Our last meeting date was, Monday, December 3rd, and we discussed our accomplishments on the project, made a power-point presentation and discussed how the work completed would be placed into Microsoft Access.

4.  Progress to Date

My group and I successfully completed the project.  We divided the work between us.  Dan  created the CAS #’s and provided the English names.  Rebecca put the information in the database and created the powerpoint presentation.  Senait and I created the SMILES codes for the molecules and copied and pasted them into Microsoft EXCEL.

The division of the work between each individual really assisted the group in successfully completing the project because each person could focus on his/her task and got the job done much quicker.  The information placed in Microsoft EXCEL was a good organizational tool for helping Rebecca place the information into Microsoft Access.

5. Conclusion

Other applications of this type of work can be done in other areas of chemistry for organizational and retrieval purposes on the web.  This can be done by organizing molecules by structure, IUPAC name or  the number of specific atoms in a molecule which can be done in different area of chemistry and specific interest. 

I can personally apply what I have learned in future course work or employment situations by knowing how to organize my work according to what I like to retrieve from it.