IntroductionWhether dealing with the state of data overload or trying to optimize laboratoryefficiency, the ability to collect, archive, retrieve, and process analytical data fromvarious instruments is a necessity in many of today’s laboratories. Several vendorsoffer software that can help achieve these capabilities to various degrees. Thesesoftware products can be used to integrate different analytical data types, chemicalstructures, properties, and data processing functions that transform data intomeaningful information. This has been a boon for sharing and reporting data andinformation. However, one critical feature that has often been missing is the abilityto capture the expertise or knowledge gained from this analytical data. If data isthe crude raw material of science, then knowledge is the insight extracted andrefined from it. This was best expressed by a scientist who wrote: “the key thingabout scientific data is not to manage it, but to extract value from it.”This paper examines the progress made in the development of an analytical datamanagement system that allows laboratories to capture the knowledge of theirown internal experts. This knowledge can now be preserved and used as anenterprise resource by future analytical scientists. This paper will briefly touch onanalytical data management while focusing primarily on the capture of thespectra–structure correlations for IR and Raman spectra. The aim of such a systemis to not only capture your own knowledge, but also to combine it with that of yourcolleagues to help you make better decisions.

Figure 1 Example of a spectrum with handwritten notations.Historical Methods of Obtaining and Saving Spectra–structureCorrelationsInformation about spectra–structure correlations have been and continue to beobtained from personal experience, the expertise of colleagues, or referencebooks1-2 with correlation tables and charts. More recently, several softwareprograms3-4 have also become available to assist in the interpretation of spectraby providing electronic access to the group correlation charts or structure-enabledspectral databases.The traditional method for manually capturing spectra–structure correlationinformation is simply to make handwritten notes on printed spectra, as shown inFigure 1. These charts are then usually indexed in filing cabinets, providing aresource for sharing information between users. However, most people candidlyadmit that technical information stored in cabinets has a good chance of neverseeing the light of day again. In fact, it is often more straightforward to simply re-run and re-analyze a compound than to track down the original information.Therefore, many laboratories continue to use manual filing systems solely for legalpurposes.And yet, the scientific knowledge contained on these charts could be an importantresource for a corporation’s current and future needs. For example, it can helpbetter categorize specific classes of compounds in which the corporation hasspecialized. With the computer age, it is easier than ever to store and retrieve data,including scientific data. But how much easier is it really to capture and accesscomplex scientific knowledge, like spectra–structure correlation, with software?

Figure 2 Example of a database5 containing IR and Raman spectra of polymerswith the Raman spectrum displayed.Recent Methods to Store and Save Spectra–structure CorrelationsOver the last two decades, we have progressed beyond the filing cabinet forstorage of analytical spectroscopic data for IR and Raman instruments. Mostinstrument manufacturers now provide software to manage and database spectraldata. Most of these software packages manage textual data and peak tables aswell. However, for capturing spectra–structure correlation knowledge, we alsoneed to manage the structure. A few independent software providers haveintegrated structure data with spectroscopic and peak table data. For example,Figure 2 shows a Raman spectrum in a structure-enabled multi-techniquemanagement system. These software programs can allow an easy means tosearch for and retrieve this data.

Figure 3 Digital spectrum6 with annotations. Same sample as in Figure 1.Figure 3 demonstrates that it is possible to annotate spectral data with vibrationalmode information and combine it with a structure to indicate the spectra–structurecorrelations for reporting purposes. Although this is slightly better than what hasexisted in the past—the ink will not fade and the handwriting is easier to read—weare still essentially writing notes on a spectrum. This method is geared towardproducing reports, both paper and electronic, that are not necessarily searchableby spectra, text, or structure.

Figure 4 Assigning the CH2 asymmetric stretch band.Latest Methods to Store and Save Spectra–structure CorrelationsA new software tool is now available to allow spectroscopists to store thespectra–structure correlations of their own in-house compounds. This software ispart of the ACD/UV-IR Manager software. Figure 4 shows an example of assigningthe CH2 asymmetric stretch. In this figure, several of the CH2 groups in themolecule have been highlighted by the program. The software actively shows thesuggested bands that could belong to the CH2 group. The users have the option ofusing some or all of the suggested bands. They may also edit the suggestedvibration mode. Figure 5 shows the vibration assignments being changed fromC=O to an Amide I C=O for a nylon spectrum. The user can assign all or part ofthe spectrum and structure.

Figure 5 The C=O vibration is changed to the Amide I band.The ability to assign spectra–structure correlations is not limited to just IR spectralcorrelations. The software has been designed for optical spectroscopy and may beused with Raman or even UV-vis spectra. Figure 6 shows a Raman spectrum withthe NH stretch band being assigned.Once a spectrum has been assigned, the information can be stored in a database,and searched by spectrum, structure, substructure, or peaks. Structure-similaritysearches can even be carried out for reports located on the user’s hard drive aswell as in the database. Now when an unusual band appears it is easy to checkthe in-house knowledge base to see if this information has been previouslydefined. A simple spectra, peak, or structure search will retrieve all records ofinterest along with any band assignments that have previously been made.

Spectrum-Structure Correlations in Infrared and Raman Spectroscopy, a Corporate Resource

Michael Boruta, Michel Hachey, and Antony WilliamsAdvanced Chemistry Development, Inc.,Toronto, Ontario

Figure 6 Assigning the NH stretch in a Raman spectrum while viewing the IRspectrum above it.ConclusionWith new software tools it is possible to create, store, and retrieve thespectra–structure information that has been developed by a corporation’s in-houseexperts. This information is no longer relegated to the mind of a single in-houseexpert, only to be lost when that person leaves the company. Information can beeasily retrieved by new or old users throughout a corporation. Reacquiring databecause it was easier than finding the old information has now become a thing ofthe past.References1) D. Lin-Vien, N.B. Colthrup, W.G. Fately, and J.G. Graselli, The Handbook of Infraredand Raman Characteristic Frequencies of Organic Molecules2) G. Socrates, Infrared and Raman Characteristic Group Frequencies: Tables andCharts, Third Edition3) ACD/Labs, ACD/UV-IR Processor software4) Bio-Rad, AnalyzeIt IR software5) A.H. Kuptsov, G.N. Zhizhin, Handbook of Fourier Transform Raman and InfraredSpectra of Polymers, (c) 1998 Elsevier Science B.V. All Rights Reserved6) FTIR Spectra of Drugs / Canadian Forensic Spectra, Copyright (c) 1994, HerMajesty The Queen in Right of Canada, All Rights Reserved. Licensed fromFiveash Data Management, Inc., Madison, WI, USAToll Free: 1-800-304-3988Email: info@acdlabs.com w w w. a c d l a b s . c o m