From Novice to Expert: Enhancing Chemical Science

Students’ Handling of Spectral Data

Dr. Richard J. Darton & Dr. Katherine J. Haxton School of Physical and Geographical Sciences

Data Handling

Problem: • Handling spectroscopic information is a key skill• Translating the techniques used by experts into

the lecture theatre can be a challenging and frustrating task for students and staff alike.

Solution:• Real & simulated data, challenging real problems,

and demonstrating how experts approach the problems…

CHE20002Spectroscopic Methods

1st Year

2nd Year

3rd Year

CHE20001Organic SynthesisNMR, IR Product Characterisation

CHE20003Organometallic Chemistry

IR and Raman Electronic Spectroscopy

NMR

CHE20004/6Group Theory

IR/Raman

CHE30032Advanced Chemical Analysis

CHE30030/2Research Projects

CHE10043Organic Chemistry

IR, NMR Interpretation

CHE10041Inorganic ChemistryUV Spectroscopy of

metal complexes

Chemistry Modules…

CHE10035/36VSEPR Theory

DipolesEM Radiation

IR, UV-Vis, NMR

Level 2: Spectroscopic Methods

• Ease of annotation of spectroscopic data in lectures

• Problem solving exercises• 3 new laboratory experiments

8 6 4 2 0Chemical Shift (ppm)

0

0.05

0.10N

orm

aliz

ed In

tens

ity

1.001.810.881.80

X-ray Diffraction Assignment - Old

Reflection θ Sin2 θ Ratio Miller Indices

1 9.645 º

2 13.705 º

3 16.870 º

4 19.575 º

5 22.000 º

6 24.230 º

7 26.310 º

An inorganic salt crystallizes in a cubic unit cell. The θ values of the first seven

reflections in the powder x-ray diffraction pattern of the salt, obtained using Cu Kαx-radiation, 154.2 pm, are observed as

given in the table below.Assign Miller indices to each reflection (complete the table below) and give the

Bravais Lattice of the compound.

X-ray Diffraction Assignment - New

0

20000

40000

60000

80000

100000

120000

140000

0 20 40 60 80

inte

nsity

2 theta

Assign Miller indices to each reflection in the XRD pattern and determine the Bravais Lattice of the compound.

Example of Annotated Notes

29Si and 1H NMR of SiH4

“tablet! Saves me money on

printing costs so I can buy helpful

books! Yay!”

2nd Year Chemistry - Feedback

“Zeolite practical interesting”

“use of the tablet pc and availability

of annotated notes after on

webCT”

“annotated notes being available on webCT was very

helpful”

“using the NMR machine

a lot”

“the touch screen laptop was an excellent

part of the module, made it more interactive”

Evaluation: CHE-20002

2008/09, 31 students 2009/10, 43 students

Attempts Average Attempts Average

XRD 55% 56% 72% 71%

NMR 6% 16% 81% 49%

IR 42% 24% 49% 45%

Final examination questions on inorganic spectroscopy –comparison limited by varying question length (10 or 25 marks).

• Introduction to spectroscopy for first years– Simulated ‘perfect’ NMR spectra for problem

solving activities – Easy annotation of spectral data within lectures– Real IR and UV-Visible spectra– Introduction of high quality spectra into exam

questions

Level 1: Chemistry & Forensics

Example of Annotated Notes

Level 3: Advanced Chemical Analysis

Expert approach to problem solving : theoretical & practical

Level 3: Advanced Chemical Analysis

• Application of real and simulated complex spectral data

• Research based scenarios

• 3 new formative laboratoryexperiments

• Establishment of a library of 2-dimensional spectra (novice → expert)

Further Work

• More integrated data sets for 2010/11– Multiple techniques for 1 molecule– How to interpret data from multiple sources

• Greater range of authentic or simulated data• Improve usage of Tablet PC• Finding suitable archive formats for data

– Keele digital repository

Summary

• Successful use of Tablet PC in wide range of teaching environments

• Authentic data