One man who decided to make the switch from paper records to software explains the thinking behind his decision to opt for chemistry desktop software and the benefits the move has afforded him
For years, the concept of an electronic lab notebook has been the Holy Grail for discovery informatics software.
The benefits of an electronic notebook are self-evident; but the legal difficulties seemed insurmountable.
However, responding to repeated inquiries from customers at large and small companies, CambridgeSoft initiated its E-Notebook project in 1998.
E-Notebook - the application, which integrates chemical reactions, spectral data, and Word documents in a friendly, well-designed environment, has consistently won high marks from users around the world.
Multiple major adoptions have confirmed the satisfaction of scientists and lawyers alike.
The web version will provide IT professionals with the same level of satisfaction already enjoyed by its users.
Web implementation will also make possible the integration of E-Notebook pages into corporate web sites.
Research organisations spend billions developing information on how to synthesise molecules, which molecules to synthesise, and which targets to go after.
Despite spending large sums of money on information technology, almost all the information created by the huge investment in research and discovery winds up locked in paper notebooks.
If this fact wasn't true, it would be comic. Instead it's not comic but tragic, and until recently it has also been unavoidable.
E-Notebook provides the means for users to easily enter, search, and distribute their experimental data. Various methods also exist to ensure the legal standing of this information as an electronic record.
One of the major legal issues settled by E-Notebook is legibility.
It is often difficult to use a notebook if one can't read what is written.
Again, it may sound funny, but it's true.
Who would like to think that the legal foundation for one's intellectual property rests on the penmanship of thousands of busy employees? With E-Notebook, the foundation stands on highly secure database technology - not handwritten skills learned in school.
One man who decided to make the switch from traditional paper records to ChemOffice software was Andreas Aemissenger.
He explains the thinking behind his decision to opt for chemistry desktop software and the benefits the move has afforded him.
Andreas Aemissenger is currently working towards his PhD in the Laboratory of Organic Chemistry at The Federal Institute of Technology Zurich.
His thesis topic is photo-switchable proteins. He has several years of experience working with ChemDraw and is interested in migrating all his data to an electronic format like CambridgeSoft's E-Notebook.
The advantages of a conventional laboratory notebook are obvious.
Regardless of whether you are working at your bench, in your office or at an analytical instrument, a paper notebook can be taken everywhere.
There is no limit to the information that a notebook can contain.
Cutting, pasting and printing into a notebook is simple and only requires a pair of scissors and some glue.
So why should one consider using an electronic notebook? It all comes down to data management.
No matter how careful you are when writing down reaction details, it is tedious work to find information stored in a paper notebook or to keep a good table of contents.
This becomes especially true for academic research groups with large collections of notebooks that differ widely in terms of quality and readability, as not everybody adheres to the same standards. Electronic notebooks try to solve or avoid such problems by being fully searchable by structure and text, and by using templates to bring consistency to the experimental data.
Instead of manual printing, cutting and pasting, one can directly incorporate all relevant electronic data that is abundant in the modern laboratory, from journal articles in Adobe's PDF format to the data produced by modern analytical instruments.
This is particularly useful when you are confronted with producing a report or a talk about your current research.
Having all the background information, reaction details, tables and measurements readily available in one place, and in electronic form, without having to retype them, saves time.
One relatively new product in this field is CambridgeSoft's E-Notebook.
Previously sold as part of the Chem-Office suite, it has recently become available as a standalone product.
Depending on the computing environment, it is suitable for everybody, from big companies that want to establish a company-wide accessible knowledge base to single users who want to benefit from the above-mentioned advantages. After installing E-Notebook, one has to create a user account. This allows multiple users to keep separate notebooks on the same computer.
The accounts are password protected to ensure that the users do not accidentally alter another user's notebook. Once you have created an account, you then create a notebook and give it a name.
Then you create a project that describes the kind of work you are going to do.
Now you can start inserting pages into this project.
The same page can be added to any other notebook or project you are working on.
This redundancy becomes very handy when you are working on several closely related projects, as it avoids jumping back and forth between different notebooks.
Working in the pages is straightforward.
A page can consist of several different documents.
First, and probably most important, is the reaction page.
Here, the familiar ChemDraw tools are integrated into E-Notebook.
Just draw your reaction as you would in ChemDraw.
Then enter the appropriate data into the reaction grid and let E-Notebook do the calculations based on the limiting reagent.
While the interface to ChemDraw is very useful, it would also be nice to have an interface to ChemACX, the database of available chemicals.
Such an interface would make life much easier as important data for calculations, such as densities of liquids, could be inserted automatically.
I would definitely feel more comfortable choosing standard reagents from an already existing database than recreating this very same database on my own.
You are free to enter data other than text into the reaction page.
For example, you may put a link to an external document such as the paper describing the procedure you are using, or you could scan in your TLC plates.
You can also add Microsoft Word or Excel pages, with the full functionality of these two programs available at a mouse click.
This comes in very handy for people not working in a classical organic synthesis lab.
In my personal research, biology plays a major role beside chemistry and so I need to store results from DNA sequencing, enzymatic assays or peptide synthesis.
Although designed towards drug discovery, E-Notebook can be adapted to some extent to suit more general research note taking through the integration of Microsoft Office products.
When it comes to the handling of analytical data, E-Notebook relies on third party products. Thanks to the partnership between Cambridgesoft and Thermo Galactic, E-Notebook offers over 150 import filters for data files generated by analytical instruments - but only if you are in the lucky position of having GRAMS/AI, Thermo Galactic's data processing software, installed on the same computer.
This was the only disappointment, besides the missing link to ChemACX, found in the whole program.
What surprises me is the fact that ChemDraw comes with a filter for files in the JCamp-DX format. JCamp-DX is system independent, widespread, and many analytical applications offer an export to this format (or appropriate conversion tools are available).
If you do not have a license for GRAMS/AI, the only way to incorporate NMR, MS, IR data or the like is via a Microsoft Word document where you can make use of the mentioned JCamp-DX import filter.
For future releases of E-Notebook, I would put direct JCamp-DX support on top of the to-do list.
Data loss is a major and deeply unpleasant occurrence.
Not everybody has full copies of all conventional notebooks and loss or destruction of the original material is therefore catastrophic.
One convenient thing about electronic notebooks is the ease of producing a backup.
Once you are satisfied with your E-Notebook pages, you can print them out for archiving as a hard copy.
E-Notebook does not offer a direct backup option, but it is not difficult to find the corresponding database files on your hard drive and make a copy of them regularly.
If something happens, copy these files back to your hard drive and all you lose is the data that was added since the last backup.
"Overall, E-Notebook is a well designed, flexible and affordable application.
The software is intuitive and any experienced ChemDraw user should encounter no problems. Through the integration of Microsoft Office products, it offers the functionality needed in everyday use.
It has become a valuable tool for me and I would rate the product a strong 4 out of 5." Andreas Aemissenger.
E-Notebook is supplied and supported in the UK and Ireland by Adept Scientific.
