Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology Report of a Workshop (1999) / Chapter Skim
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11 The Wired Laboratory
11 The Wired Laboratory
Pages 154-170
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From page 154... ...
The materials research organization supports the business by developing new materials that can be used to produce new or better products more efficiently. The analytical division contributes to this efficiency by providing measurements and information that are key to understanding and controlling material properties and manufacturing processes.
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From page 155... ...
EXAMPLES FROM A WIRED LABORATORY QUANTUM Model of an Integrated Spectroscopy Information System In the late 1970s, the molecular spectroscopy laboratory at Kodak began to utilize computing technology to improve the efficiency and quality of structure elucidation using nuclear magnetic resonance (NMR) and infrared (IR)
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From page 156... ...
Integrated sample management software (SoftLog) that incorporated chemical structures and spectral data was developed to meet this need.
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From page 157... ...
The reference database provides models for current analyses and the data necessary to develop the analysis software. SoftLog provided the primary daily interface for users and means for gathering information in electronic form.
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From page 158... ...
Data output includes averaged, background-subtracted spectra for both positive and negative ions and a theoretical isotope pattern display based on the chemist's proposed formula. This provides a molecular weight and formula confirmation in an average of 3 minutes.
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From page 159... ...
WIMS Web-based Information Management System The types of analytical information needed in an analytical information management system include project and sample information, chemical structures and reactions, reports and conclusions, and spectral and image data. The ideal system would provide an intuitive, easy-to-use graphical user interface that is platform independent (PC, Mac, or UNIX)
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From page 160... ...
. Following the associated spectral link retrieves the NMR spectrum from an NMR data server and displays it along with the acquisition parameters.
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From page 161... ...
.~: ~. ~ Upper Lit - 15 °°°°°° ~ ::::::::: ::::::::::::::::::: ::: :::: ::::::::::::::::::::::::: ::::: :::: 10~oooooo Full- r ~ - Lower Limit Parameters: SFRQ = 299.95550 NUC= IH DATE = Jul 25 95 TEMP= 30.000000 SOLV= CDCI3 COMMENT = Di-n-buty~phthalate FIGURE 11.3 Typical WIMS display of a sample NMR spectrum.
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From page 162... ...
The associated-structures link retrieves the structures from the QUANTUM structure database and displays them with links to other information resources. Typical links allow for display of spectra from our reference databases, predictions of chemical shifts, and links to other WIMS samples.
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From page 163... ...
The WIMS system involves several servers, each providing a service that is linked together via Web technology to provide the illusion of one system to users. A chemical structure server put up on the Web provides a simple mechanism for other developers to include structures on their Web pages.
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From page 164... ...
The full report shows the reaction from the ELN, the spectra, and the comments from the expert analyst who adjusted the spectroscopic experimental conditions to obtain the result. The electronic laboratory notebook is envisioned to be the tool of choice for scientists to log experimental aims, results, and conclusions.
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THE WIRED LABORATORY 165 FIGURE 11.6 Display of a page from a chemist's electronic laboratory notebook, showing a bookmark to an MS report.
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From page 166... ...
~, ~=. FIGURE 1 1.7 The MS report linked to the electronic laboratory notebook page shown in Figure 1 1.6.
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THE FUTURE Information Management In the wired laboratory of the future, all scientists will use an intelligent electronic laboratory notebook linked to all data-generating equipment. This will automatically provide all relevant information to the scientist and capture all of the knowledge that is generated.
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From page 168... ...
Techniques that produce information in three-dimensional space, such as 3D NMR, are easily understood when viewed through virtual reality techniques. At present, it is not clear that virtual reality is necessarily the appropriate tool for understanding much of the multidimensional analytical data produced today.
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From page 169... ...
Spoonhower, John Trigg, John Paul Twist, Jon Waterhouse, Luann Weinstein, Antony Williams, Willem Windig, Barry Wythoff, and Agyare Yeboah. DISCUSSION David Smith, DuPont: David, I am very interested in how this walk-up lab is located with respect to the community that it is trying to serve.
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From page 170... ...
So, for example, in the main research complex where a lot of synthetic organic chemists are located, there is a concentration of analytical tools for structural characterization. In Kodak Park where the scale-up and delivery to manufacturing operation occur, there is, also, a lot of synthetic work that goes on.
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