Issues in Science and Technology Librarianship
Marketing Communications Manager
Bio-Rad Laboratories, Inc.
3316 Spring Garden Street
Philadelphia, PA 19104-2596
It can be an enormous undertaking to obtain spectral information from a number of different analytical instruments, present it in a digital format and archive the data. Sadtler Research Laboratories has been producing quality spectral information for the analytical laboratory since 1947. The history is fascinating and the process is unusual. The journey that Sadtler Research Laboratories has taken to become Bio-Rad Laboratories, Informatics Division is a part of the history of the evolution of chemical information. Along the way, Bio-Rad changed their method of spectral data delivery but retained focus on the quality of the analytical information. This article examines the transition from print to digital media.
As information sharing evolved, there has been great pressure for development beyond a LIMS system to bring diverse analytical information, consisting of multiple spectroscopic data types, to a variety of workgroups. Traditionally, there has been no common interface to make using and sharing spectral data easy. For example, an infrared laboratory shared information with the NMR workgroup, but only reported results. However, as the amount of information available increased, the accessing, processing and examining of spectral, structural and chemical information has become a necessity.
A knowledge management system of spectral data must allow the user to:
An informatics system was needed to address the need for knowledge management. Therefore, Bio-Rad developed its present software, the KnowItAll(r) Informatics System. It is the culmination of 55 years in the field of spectroscopy. It is a software package that provides increasingly efficient solutions for the analytical informatics consumer that combine the means necessary to build, analyze, and access analytical databases with the ability to create, manage, and communicate knowledge from those databases.
The KnowItAll Informatics System can manage all the data produced in the laboratory from spectral data to structure data to text and web links. It allows archiving of all digital information generated in the analytical laboratory and it is not dependent on instrumentation or operating systems. It examines data created using a variety of software packages and manages it one unified system.
The KnowItAll Informatics System allows the user to archive, search, and manage all the data generated in the lab that gives access to high-quality reference databases. Once spectral data are archived, there must be a mechanism to search the data. Various methods of searching should be available. One search method is by identification. This may be a barcode, a name, a lot number, or any unique identifier used to mark the spectrum. The next method of searching is the spectral search. This allows the comparison of similar data in a database and, when using external databases, provides a means to match or locate spectra. A peak search provides a quick way to match points in a spectrum with spectrum in the database. It attempts to match each peak in an unknown spectrum with each peak in a reference spectrum. A property search allows the user the flexibility of using additional information collected on a chemical. A record may contain chemical and physical information. Melting points, boiling points, physical descriptions, source of data, etc. should be part of the permanent record of a chemical and in a management system and all information should be searched and utilized. Finally, if a chemical structure is defined there should be the ability to search the database for exact matches or at the very least, substructures. Therefore, the user needs the ability to edit and/or create chemical structures and to import files in different formats.
The software can handle multiple techniques so it can expand the knowledge of everyday chemists to predict results using NMR instrumentation beyond the expertise of a few skilled spectroscopists. Using algorithms with the ability to predict shift values using additivity rules and refined with the use of a large database of peak values to create an expert system, prediction may be employed.
A fully integrated environment for analytical techniques allows a user to transfer information from workgroup to workgroup and permits researchers to have access to all information in one place. That means creating and searching IR, Raman, NIR, Vapor Phase IR, Condensed Phase IR, 13C NMR, 1H NMR, XNMR, Mass Spectrometry, UV/Vis, and GC data and ideally through a single interface. Laboratory instruments may come with spectral processing tools but normally concentrate on one analytical technique at a time. Multiple users can readily share data while each user processes the data on his particular instrument.
A new, elegant system architecture has been designed to increase access to information and share that information with less effort. With the combined power of a high-quality data set and the KnowItAll environment, researchers can search by spectrum, peak, structure or property, access reference spectra, make predictions, build databases with spectra, structures and chemical information, and even cross-reference data with other analytical techniques, such as IR, Raman, NIR, Vapor Phase IR, Condensed Phase IR, 13C NMR, 1H NMR, XNMR, Mass Spectrometry, UV/Vis, and GC data as well as generate high quality reports and laboratory forms.
Combined with a large reference collection of spectra prepared using IR, NMR, and Mass Spectrometry analytical techniques, this unique software facilitates the use of multiple techniques in the laboratory. KnowItAll has the ability to manage data from multiple sources and helps users keep track of various types of spectral data. More importantly, it facilitates the knowledge management of spectral data by using the power of the data and making it accessible to all users.