Knowledge Sharing or What I Learned in First Grade

Michael Boruta, ACD/Labs Inc..

ACS Fall 2013

Abstract

• Sharing is a fundamental part of our early development, in part because it helps maintain civility, but primarily because it broadens our experiences.

• In the scientific world, sharing information is one of the key factors in the advancement of science. The ability to share or exchange information with colleagues improves our productivity, reduces our costs, and enables us to gain insights into a variety of problems.

In the world of Infrared spectroscopy and, to a slightly lesser extent, Raman spectroscopy, there exist a number of excellent text books where the authors have shared with us their compiled information about spectrum-structure correlations. These correlations help us understand and interpret the spectra we work with every day.

Handwritten Notes—On Paper

Digital Notes on a Computer Screen

Linking Structural Features to a Spectrum

One-to-many or Many-to-one

When No Structure Exists

Mouse Over—Linked Information

Why Bother

Using Assigned Search Results to Aid with Interpretation

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Conclusions

• Work with full structures, structural fragments, or directly from the knowledgebase

• Easily capture expert knowledge (corporate intellectual property)—where the interpretation of data and the chemical context of spectra is preserved

• Share corporate knowledge with colleagues, now and in the future, to aid their research and avoid duplication of effort

Acknowledgements

• Professor Gene Hall and his group at Rutgers University for creating the IR and Raman assigned databases

• Miss Owl—my first grade teacher

Export Assignments to JCAMP-DX

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• ##$UVIR_ASSIGNMENT=ACDTABLE(X,Y,A,VT)

• (3042,0.3957,2,stretching)

• (3042,0.3957,6,stretching)

• (1386,0.1402,9,umbrella mode)

• (1450,0.2547,9,asym bending)

• (2874,0.4762,9,sym stretching)

• (2930,0.9945,9,asym stretching)

• (1386,0.1402,10,umbrella mode)

• (1450,0.2547,10,asym bending)

• (2874,0.4762,10,sym stretching)

• (2930,0.9945,10,asym stretching)

• (1386,0.1402,11,umbrella mode)

• (1450,0.2547,11,asym bending)

• (2874,0.4762,11,sym stretching)

• (2930,0.9945,11,asym stretching)

• (2974,0.575,'7,8',C-H stretch of CH)

• (3086,0.3425,'7,8',C-H stretch of CH2)

• (1478,0.3215,'1,2,3,4,5,6',ring C-C stretching)

• (1614,0.3287,'1,2,3,4,5,6',ring C-C stretching)

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