New Palm and Pocket PC utilities useful in the laboratoryAntony Williams, Ph.D.
While there are many forms of computer which can be found in your hand, or on your lap, certainly the most prevalent forms of handheld computer are the Personal Digital Assistant (PDAs based on the Palm operating system) and, increasingly, the Pocket PC. Both platforms offer access to capabilities that surpass those available on an entry-level desktop computer only a decade ago. While general usage is for calendaring, address book access and a general memo pad, software is available which allows display of Word documents and Excel spreadsheets, and even projection of Microsoft PowerPoint presentations is possible with appropriate hardware accessories.
|Figure 1: The Palm Interface for PalmElements|
As with any new computer platform, the early emergence of the Palm O/S platform as a standard for PDAs resulted in a number of inventive chemists and developers producing utilities which would be of value to have accessible in the laboratory and at hand, or "in the Palm." These include a number of periodic table of the elements applications (1) (an example is shown in Figure 1) and a chemical calculator, ChemiCalc (2), allowing stoichiometric analysis, graphing of elemental properties and balancing of chemical equations. Attempts also have been made to allow chemical structure sketching (3,4) though this is generally limited to very simple structures to screen size and the demands on dexterity and screen dimensions to sketch complex molecules. The integration of PDAs using wireless technology already allows a molecule to be drawn on a Pocket device running under Windows CE and the molecule pushed to a remote desktop to run calculations. Following the calculation, the results are returned to the Pocket device for viewing. PDA devices are even communicating with laboratory instruments such as laboratory meters and balances.
CE-Wedge (5) is a very simple data collection software product designed for interfacing simple serial devices, like bar code scanners, calipers, micrometers, scales and balances, to any Windows CE program. Users can input instrument data directly into Pocket Excel, Pocket Word or any other Window CE application program. While these applications can provide value, they are of greatest impact in an educational environment. The language of chemistry is primarily one of chemical structure, and it is surprising that, to date, PDA devices have not been enabled further for chemical structure representation. Project meetings commonly have chemical structures sketched on the whiteboard and transcribed into a notebook and then drawn into a computer. Lunchtime meetings have structures sketched onto a napkin and taken back to the laboratory for transcription. While this very human form of structural representation is tried and tested it is open to failure due to memory lapses regarding the structure and specifically stereochemical detail.
|Figure 2: ACD/ChemPalm|
While chemical structure drawing may not be mature enough to allow the sketching of very complex chemical structures, and may never be due to the screen dimensions of the device, the ability to carry small structural databases on a PDA has been enabled recently (6). ACD/ChemPalm, shown in Figure 2, was released at Pittcon 2003 and allows the synchronization of chemical structures drawn in either ACD/ChemSketch, or MDL Isis Draw and Cambridgesoft's ChemDraw to a Palm computer. A utility is included which allows SDF files, the standard data format for a flat file of multiple chemical structures, to be migrated to the Palm device. Also, ACD/Labs have directly integrated their own chemical structure databasing package, ACD/ChemFolder (7), to allow direct synchronization of their structural databases and all associated information. The structure databases are fully searchable by any textual fields associated with the chemical structures.
PDA devices hosting structure databases provide the foundation for a whole series of useful utilities. For example, ACD/ChemPalm is supplied with a Solution Calculator add-on which uses the structure as an input to allow the mass of a compound required for preparation of a solution of a desired concentration.
|Figure 3: Symbol (9) Scanner scanning a 2-D barcode produces a chemical structure on ACD/ChemPalm|
PDA-based structure viewing is a capability that directly supports a recent invention which enables chemical structures to be encoded into a 2-D barcode (8). A chemical structure sketched in a molecular structure drawing package is used to create a PDF417 barcode which contains the connection table and associated textual data such as LIMS ID and supplier. When this barcode is scanned by a scanner that includes the Palm OS and ACD/ChemPalm, the barcode is translated from a barcode representation of the structure to the connection table view of the structure originally scanned. This offers great utility for chemical libraries that choose to label their bottles of materials with barcodes to identify the structures. It also could be a boon to chemical suppliers for labeling their bottles and encoding the structure for simple retrieval and population of an inventory management system. Previously, chemists were unable to visually inspect and confirm the nature of a chemical substance when represented as chemical IDs or systematic nomenclature. The conversion of a structure to a barcode and the reverse process have now made this possible. While available presently using ACD/ChemPalm, a version is in development for the Pocket PC which will be aptly named ACD/ChemPocket.
ConclusionPDA devices are a permanent fixture in the scientific laboratory. How these will morph in the future and whether the Windows platform will dominate the Palm OS is something that will become obvious with time. It is obvious that chemistry software developers are at least considering the utility of these devices in a laboratory setting and the recent shift to support chemical structure viewing and drawing will likely open up a number of new exciting opportunities for the chemists to utilize their PDAs. For the time-being some of the most innovative minds have even found ways to make Chemistry on a PDA an amusing game by introducing a version of the Hangman game for the periodic table of elements (10). What will those chemists think of next?
References1. Palm Elements: www.webelements.com/webelements/palmelements
2. ChemiCalc: www.chemsw.com/C3palm.htm
3. Pirika: pirika.com/PDA/PDAcont.htm
4. Hyperchem: www.hyper.com/products/description/pockethc_feature.html
5. CE-wedge: www.taltech.com/TALtech_web/products/cewedge.html
6. ACD/ChemPalm: www.acdlabs.com/clients/pr_chempalm0203.html
7. ACD/ChemFolder: www.acdlabs.com/products/chem_dsn_lab/chemfolder
8. ACD/ChemCoder: www.acdlabs.com/clients/pr_chemcoder0203.html
9. Symbol technologies: www.symbol.com/products/mobile_computers/mobile_ppc_ppt2800.html
10. ACD/ChemHang: www.acdlabs.com/download/chemhang.html
Antony Williams, Ph.D., is Vice President of Scientific Development and Marketing at Advanced Chemistry Development. He may be contacted at email@example.com.