Application Note

Electronic Notebooks Streamline Usage Of Chemical Research Data

For hundreds of years, chemists have recorded descriptions of their experimental findings in paper lab notebooks. Although useful for recording data, these old standbys do not allow researchers to efficiently search, retrieve, or share data. Electronic lab notebooks like ChemOffice from CambridgeSoft Corp. (Cambridge, MA; 617-588-9300) are now bridging this gap, maximizing information resources for research teams around the world.

Why Electronic Notebooks?
How Does ChemOffice Work?
Searches And Other Benefits
Cost Analysis

Why Electronic Notebooks? (Back to Top)
After chemists and other researchers collect data, they need to quickly search, display, and communicate the information that they have found. These efforts help to avoid reinventing something already done, and provide leverage for the work already performed. The most direct way to accomplish this goal is to pool research information and devise a mechanism to share findings with those who need to access them.

Classic lab notebooks and electronic notebooks serve similar, yet distinct, functions in this process. Although classic lab notebooks can be used to create official records of technical research, the data stored in them are often difficult to locate, search, and utilize. Electronic lab notebooks, on the other hand, are designed to capture research findings and make them available to a team.

To be successful in the lab market, electronic lab notebooks must satisfy two requirements: First, the value provided must be far greater than the effort needed to maintain them. Second, they must be easy to keep up-to-date. Today, electronic notebooks are meeting these goals and attracting the attention of scientists in industry, government, and academia. The ChemOffice lab notebooks from CambridgeSoft is one of the electronic notebooks that is now available. Using an ensemble of widely accepted applications, ChemOffice provides researchers with electronic, searchable versions of paper notebooks.

How Does ChemOffice Work? (Back to Top)
After a chemist launches a ChemOffice lab notebook and enters her UserID, the system automatically enters her name, date, notebook number, and page in non-editable fields. The chemist then enters a descriptive title for the work that will be performed. Next, keywords are entered that describe the research. These will be used to retrieve groups of similar documents.

A reaction box appears next. In this, the chemist sketches a reaction using CambridgeSoft's ChemDraw, a product that can be bundled into the electronic notebook. The reaction now appears in the reaction box. Below it, an Excel spreadsheet automatically fills with data—the application perceives the number of reactants and products. The application also fills the spreadsheet with reagent property data such as MW, formula, elemental analysis, and frequently used chemical and physical properties.

The spreadsheet highlights cells where the chemist should fill in the reactant mass. When completed, the spreadsheet calculates the reaction stoichiometry. When the reaction is carried out, the chemist can update the spreadsheet with actual yield, which is entered below theoretical yield. The chemist is shown only as many columns as there are reactants and products. Column width is scaled so that data are easily visible.

The chemist can also cut and paste graphics files illustrating the results of mass spec, IR, HPLC, or other analyses. These are placed in the section for analytical chemistry and instrumental analysis. In the note box, the researcher can use a text editor to record results, observations, and conclusions. Once an experiment is marked "completed," the document becomes read-only and cannot be modified.

Searches And Other Benefits (Back to Top)
If the chemist launches the application in Search Mode, a ChemFinder form will appear. With this, she can search for reactants or products or perform an exact match. She can also do a substructure search and combine this with non-structural constraints.

Structural data can be searched by exact match, sub-structure search, molecular similarity, reaction search, atom-to-atom mapping, or reaction sub-structure search. The chemist can define bond types, bond fate, atom lists, degrees of substitution, and stereochemistry. Similarity searches are represented by percentages, according to the Tanimoto coefficient.

Non-structural data can be searched several ways. Numerical data and dates can be searched by ranges, inequality operators, and with the "and" operator. Using formula searching, the chemist can search exact molecular compositions or compositions that fit in the range that the scientist specifies. Keyword text strings may contain wild cards or Boolean operators that may be used to combine search terms within one field. Keywords can also be defined as exact matches.

Whether by structure alone, by non-structural data, or in combination, electronic lab notebooks make it easy for the chemist to locate the exact experiment that reports findings on the subject of interest. If the search retrieves a hit list, an Excel spreadsheet will present the results. Columns of data are labeled with the fields available. Cells contain the results retrieved. A final column shows a document ID for each hit. These are hyperlinked to the actual electronic notebook documents.

Systems such as this provide all of the principal requirements of a successful electronic lab notebook. The value to the team, and the individual contributor, is far greater than the hard-copy version. Data are shared immediately after the experiment is completed. The system is also easy to maintain and update since it uses applications already on the chemist's desktop.

Benefits resulting from using ChemOffice lab notebook include: experimental results searchable by chemical structure, readily available information sharing, minimized repetition of previous work, quick adoption due to minimal learning curve, increased productivity because of time savings, and acceleration of time-sensitive activities.

ChemOffice lab notebooks also provide an overview of research progress. Because of this, group leaders, research directors, and lab managers can now receive progress reports that are accurate and timely, making them invaluable as project and resource management tools.

Cost Analysis (Back to Top)
Scientists spend approximately 20 minutes a day looking for data in paper notebooks. This translates into 100 minutes a week or, in a 50-week year, more than 83 hours! If each professional chemist costs her employer $100K—an admittedly low estimate—it is apparent that more than $4,000 of that cost is related to a data task that can be significantly minimized. Even more costly to the organization is the repetition of an experiment that was known—but only to its author—to have failed!

The opportunity cost of poorly recorded data is also very high. This cost is the unrealized value of experiments that were postponed or never carried out, causing management to act on incomplete data. It is clear that a system that is easily adopted and deployed and made up of best-of-breed applications will pay for itself quite readily. Manufacturers estimate that laboratories will be paid pack for their investments in electronic notebooks like ChemOffice within eight months.

Once the team begins to produce electronic notebook documents, it makes sense to organize these documents using one of several electronic document management systems (EDMS). These systems are typically anchored by a relational database to handle the storage, retrieval, and management of documents. EDMS use either Web-based clients or a client-server architecture front-ended by enterprise applications (such as MS Office or Lotus Notes).

Workflow management, efficient collaboration between geographically distant groups, compliance with regulatory bodies, coordination of efforts, and the audit trail—typical of these systems—make them attractive to large research organizations with multinational R&D groups.

For more information, call CambridgeSoft Corp. at 800-315-7300 or 617-588-9300.

Written by Jorge Manrique