USER INTERFACE MANAGEMENT SYSTEMS (UMIS) IN CHEMISTRY
Stephen R. Heller
US Department of Agriculture
Agricultural Research Service
BARC-W, Bldg. 011A, Room 164
Beltsville, MD 20705-2350 USA
Phone: 1-301-344-1709, FAX: 1-301-344-1823
Telemail: SRHELLER, BITNET: SRHELLER@UMDARS
Telex: 258594 MDCL.UR
Keywords: User Interface, Chemical Structure Searching, Offline Query
Formulation, PC Software-Host Connection
Abstract: A brief overview of the reasons for needing PC based user
interface software for offline chemical structure query formulation are
The major problem facing users of computer systems today is the
difficulty of use of both online and PC based software and databases.
The lack of good user interface management systems (UMIS) has stalled
the extensive usage of many computer systems. The protocols to access
online systems are sometimes difficult to learn. Once connected to
the computer system knowing the commands and responses needed to use a
search system, either online, in-house, or PC-based is not a simple
matter. Many systems use odd combinations of keystrokes, special
command words, or difficult input strings. Of particular interest to
those in the online field who use databases in the field of chemistry
are the new software packages designed to provide easier access to
structure searching systems. This brief overview of the situation is
designed to provide a introduction to the papers in the chemistry
session of this year's online conference.
The presence of different online host systems with both bibliographic and structural databases has left many users to learn the intricacies of a particular host logon protocols and language. A number of software packages have been developed to assist users in their online searching of bibliographic databases. The Sci-Mate series of software from ISI, Pro-Cite, and In-Search, to name but a few, are designed to help one quickly and efficiently perform a search for the relevant literature citations of interest.
With the increased usage of chemical structure search systems the
problem of learning how to search for a compound or class of compounds
has increased considerably. Chemical structure searching is a very
complex process. Different chemical tautomer structures, variable
bonds, salts, and variable substituents at variable positions, are
among the issues one is confronted with when considering how to do a
chemical structure search. The fact that different software systems
(CAS ONLINE, DARC, SANSS, MACSS, HTSS, and the soon to be released
Softron structure search system) all have slightly different
conventions, as well as different capabilities, makes it difficult for
the novice and the experienced user to perform the actual search they
want. For the inexperienced or infrequent user it is even more of a
problem. While more chemical information is being made available in
computer readable form, it is not necessarily easier to use. This
situation is not unique to either chemical information, in-house
databases, or online databases. In the entire field of computers, the
use of software and programs is getting more complicated as time goes
on. Only the PacMan program didn't need a users manual. Today, even
with a users manual, a training course, and a hot-line phone to help
answer questions, easy and proper usage of most systems is lacking.
The Macintosh window system has become a defacto industry standard.
The move towards easier to use interfaces, such as the Windows
software for IBM-PC's to look like the friendlier Macintosh interface,
is becoming the most important issue in the computer world. Faster
computers, more storage, color graphics, and other features cannot be
effective if the user can't easily use the software system.
3 CURRENT ACTIVITIES
Vendors have a goal of wanting to increase usage of online
systems. To have more users and more easy to generate accurate
queries, a number of vendors in the past year have come out with
software designed to help the user. From PC's and workstations which
are used to connect to online systems the first generation of front-end, user friendly software is now available. The papers in the
chemistry session will emphasize two areas - chemical structure
searching and the chemical workstation. While these software systems
have only started moving towards the goal of an easy to use interface,
the fact that there are a number of such packages now available bodes
well for the user.
In the area of chemical structure searching, the complete
formulation of a question can involve a number of issues, some of
which are often opaque to the user. Questions such as what elements
can be substituted at a given atom site, what types of bonds are
acceptable for a given chemical fragment query (single, double, ring,
chain, aromatic, and so on), and does the system have explicit or
implicit substitution, are just a few of the issues facing a user.
Software packages such as STN-Express, MOLKICK, Chem-Connection, and
CHEMLINK are primarily structure drawing programs which are designed
to make it easier for both the novice and experienced user to quickly
formulate a query without the need to roam through the long and
detailed manuals of the various structure searching systems.
While the different software programs have their own unique
characteristics, a few general remarks are valid for all. Firstly,
they are all mouse driven programs. Next, they all allow the user to
create or formulate a chemical structure query offline. This saves
both telecommunication costs as well as connect time costs. Thirdly,
they all allow for downloading of answers or hits, which allows one to
browse at a later time without the additional telecommunications and
connect time costs. Additionally STN-Express has text searching
features which are absent in the other software packages.
Whereas some of these programs work with only one vendor, one
package, MOLKICK, works with all three online chemical structure
search systems, CAS ONLINE, DARC, and the Softron system. MOLKICK is
the only IBM PC program which is memory resident. MOLKICK does not
have the communications and graphics software built in as part of the
package. Chem-Connection is the only Macintosh based package. STN-Express,developed by CAS for its own STN-International system, is the
only package which has a structure drawing capability, offline search
strategy formulation, and automatic logon.
As was pointed out by Martha Williams and others, the most recent being the October 1988 issues of Monitor, most of the online usage comes from very few users. The Monitor figures quote Renate Mackay, who says that "The analysis [of the online market in Germany] shows that the largest slice of the income, 60%, is accounted for by only 13% of the user population. When the most active 45% of users are considered, they account for 95% of the income." One reason, besides cost, which keeps users away is the difficulty of using an online system. Clearly these four new programs for offline chemical structure query formulation are the first in a number of steps needed to attract more chemists to these systems. However one must wonder if the vendors and database owners of the chemical structures files and software systems really have long term strategic plans or short sales goals. While experienced and frequent users will gain considerably from even these expensive and rough-cut first releases front-end chemistry software packages, such pricing schemes are not likely to win over many new users. While pricing schemes are not the subject of this presentation, it does seem those selling these software packages have yet to realize their significant income must come from the actual search and display of information in their database. Income from manuals, training, and front-end software, while they don't have to be loss leaders, are not going to generate sufficient revenue to cover database costs. Only database usage will do so. Hopefully the next releases of these user interface management system programs for chemistry will be even more user friendly, powerful and less expensive.