Laboratory Information Management Systems: Part II - Analytical

A/C Interface Edited by Raymond Ε. Dessy

Laboratory Information Management Systems:

Part II Last month's tutorial (1983,55, 70-80 A) developed the vocabulary of laboratory information management systems (LIMS). The following cap sule reports explore implementations of LIMS by eight different industrial firms, each unique in its problems and solutions. The prospective LIMS implementor may draw from each exam ple those aspects applicable to his/ her environment. The gamut of ap proaches spans resources from big mainframes to personal computers. The staff and time required for imple mentation range from tens of pro grammers and 25 man-years of inter nal effort to a single person purchas ing hardware and software from exter nal sources. Software has been devel oped in-house, installed by systems houses, or purchased from instrument vendors. Languages like APL, BASIC, Fortran, COBOL, and C, running under standard operating systems or turnkey stand-alone specialized systems are used. The next series of A/C INTER FACE articles will therefore address the subject of languages, operating systems, time, and human cordiality.

Ralston Purina Company Checkerboard Square St. Louis, Mo. 63164 Contributor: E. L

Schneider

The R&D Information Systems Group of Ralston Purina provides computer-based services in support of various activities at research facilities located in St. Louis as well as at branch laboratories. A total of over 300 professional and support person nel are involved. Together, these labs perform over 450 000 individual chem 0003-2700/83/0351-277A$01.50/0 © 1983 American Chemical Society

ical analyses yearly across a spectrum of some 600 different procedures. In addition, they conduct biological re search projects that result in a consid erable amount of data. The handling of the large amount of data arising from these activities is ac complished on a real-time interactive computer system. It consists of three software subsystems utilizing a com mon data base. The basic LIMS allows the user to enter, store, manipulate, retrieve, and/or print data about sam ples or sample loads in the laboratory as well as schedule new work. DACS (data acquisition control system) sup ports data acquisition from a variety of laboratory instruments. EAS (ex periment analysis system) provides comprehensive statistical analysis and special report generation capabilities. The data base provides a single point of storage and allows any subsystem access to data generated by itself or any of the other modules. The LIMS provides work sched uling for the bench chemist, and en sures that high-priority samples get preferential treatment. When an anal ysis has been completed, the chemist can report the results from his labora tory terminal. In addition to the data, the chemist must supply a disposition code that specifies what is to be done with the data and the sample. The sample may be declared as complete for a given assay or scheduled for a rerun on the next worksheet request. Optionally, the system can be made to override the chemist and reschedule a sample for analysis when the chemist attempts to report a single out-oflimit result for a particular assay. Printed reports for all completed samples are generated each evening. This is done through the use of a pro

gram that scans the data base for newly completed samples after the close of operations. Reports suitable for direct mailing to the client are created with multiple and/or individu ally addressed copies produced when more than one user is involved. In ad dition to the data entered during the laboratory operations, other data can be appended to the report by the com puter. Such items might include meth od references for the various assays performed, disclaimers, and/or signa ture blocks. In cases where long-term archiving of analytical data is desired or where hard-copy reports are not immediately necessary, sample data can be transferred to magnetic tape. With information on all of the as says available in the data base, it be comes feasible to automatically gener ate management reports. Each of the laboratories is divided into one or more groups. Each group in turn is di vided into from one to four sections. At the section level, management is interested in detailed information on workloads for the section. At the group level, production data, potential bottlenecks, and service times become important. The laboratory director is concerned about all of these parame ters, as well as financial matters. Such specifically tailored reports are gener ated each day. DACS supports a wide variety of laboratory instruments including ehromatographs (LC and GC), Technicon Auto Analyzers, electronic bal ances, and spectrophotometers. In struments are connected to the com puter through a specially designed in terface that allows the chemist full control over the acquisition and stor age procedure. Chromatographic units are support-

ANALYTICAL CHEMISTRY, VOL. 55, NO. 2, FEBRUARY 1983 · 277 A

Word Processing Units

LIMS CRTs

Instruments PDP 11/70 DACS

Line Printer

High-Speed Communications Link

Corporate DP

Branch Labs

Instruments

IBM Host

PDP 11/40 DACS High-Speed Communications Link

Line Printer LIMS CRTs

Card Reader

Figure 1 . Ralston-Purina LIMS h a r d w a r e

ed in an "on-the-fly" mode in which peak detection is performed as points are acquired, with no long-term storage of the chromatogram. This mode is most useful for routine analyses in which the processing parameters are well-known. For research or special applications, digitized chromatographic data can be stored and subsequently processed in the background. This mode allows the chemist to vary the processing parameters while analyzing the chromatogram and thus arrive at the proper algorithm for treatment of the data. In either case, detected peaks are transmitted to the data base for future use. Data from electronic balances and other instruments that present single observations are sent directly to the data base. With the proliferation of "smart" instruments having an embedded computer, an extension to DACS intercepts the normal printed output from the instrument. Thus, data from these instruments become available to DACS for processing and storage. EAS utilizes the same type of video display terminal employed by LIMS but presents a different menu of programs to the user. Software consists of

both Ralston-written and purchased packages. Because of the long-term storage requirements for some data elements, a separate section of the data base is maintained for use by EAS. Input can be from a terminal or from the LIMS-DACS data base. An almost endless variety of analysis schemes and report formats is available through the EAS system. The total system described above did not emerge as an entity, but has evolved continuously since the start of the project in 1968. Six man-months alone were spent defining the data flow in the laboratory. In view of the size of the effort required to bring up all three systems, the implementation report recommended that the LIMS be done first, followed by the establishment of the DACS and EAS facilities only when the first phase was truly operational. The current configuration is shown in Figure 1. A staff of 10 in St. Louis handles all of the day-to-day operations, applications programming, maintenance, and new system development. To date, 25 man-years have gone into system development. Estimates indicate that the system saves 15 to 20 man-years of effort per year.

278 A · ANALYTICAL CHEMISTRY, VOL. 55, NO. 2, FEBRUARY 1983

Mobil R e s e a r c h and Development Corporation Paulsboro Laboratory P a u l s b o r o , N.J. 0 8 0 6 6 Contributor:

R. J.

Kobrin

Fifteen years ago a review of the operation of the analytical section at Mobil's Paulsboro Laboratory resulted in a decision to use computers both as a management and an automation tool. Since the technology was not readily available commercially, the program relied heavily on developing in-house expertise to implement the system. The automation/computerization has evolved through four distinct phases. Because excessive analysis time inhibited research, the laboratory was automated to improve throughput and reduce costs. This automation provided so much additional data that many researchers were unable to use the data effectively. The second phase was use of APL by researchers to facilitate assimilation of the data. As a result they began to demand faster, more reliable data transfer, resulting

Instruments Argon Plasma Autoviscometer

PDP 11/34 ANDAC

Varian GC S-PGC Mass Spectrometer X-Ray Spectrometer

Data Switch

Autotitrator Thermogravimetry Gel Permeation

25 Terminals PDP 11/40 Mailbox

Manual Test Data DEC

20/60 (2) Remote Central Computer

APL Users

Test Results LABSTAT

Figure 2 . M o b i l LIMS h a r d w a r e

in the third phase, networking (Figure 2). The fourth phase, now being implemented, is to integrate word processing into the network to improve speed and accuracy of report preparation. The analytical section provides analytical service to a research and development laboratory with nearly 1000 employees. A diverse repertoire of more than 800 tests is available. About 60 000 samples are submitted each year, and more than 200 000 tests are performed on them. The system to improve control of the analytical laboratory began with a laboratory status report software package (LABSTAT) that mirrored the functions of existing tab cards associated with each sample. LABSTAT .has evolved from a relatively small Fortran program that tabulated card decks to itemize test requests/completions to a large APL package that provides test result reports, status reports, cost accounting, and data communications to researchers. It still uses off-line data entry on tab cards for much of its input, although a fully on-line system is planned for the near future. An update is performed every morning to prepare status reports for distribution before work begins.

This daily LABSTAT report, which analytical managers and group leaders receive, has two main parts. The first consists of a listing of the work of each group, itemized for each test the group performs. Each test entry lists the number of requests and completions recorded for the previous day and the number of samples presently in backlog. A very important feature is that both the number of tests and the workload in man-days are listed for each item, based on a standard analysis time for each test. The second part of the report lists manpower availability—vacation, sick time, special assignments. This can be compared with the total required man-days of work in the group to flag the need for overtime work or staff reassignments. Another report received by group leaders lists backlog samples, sorted by submitter's name. This report provides more information about specific samples and indicates where work is coming from. Sudden surges in requests from certain individuals cannot be allowed to adversely affect response owed to others. LABSTAT thus provides a means of finding problem areas as well as a basis for negotiating work schedules with major


users of analytical services. The automation program increased the volume of data available to researchers to the point where many were unable to effectively assimilate their results. Some individuals were receiving as many as 1500 analysis reports per month! The solution to this problem was found when a process research group at the Paulsboro Laboratory began using APL, a programming language uniquely suited to the data reduction problems encountered in a research environment. With that group providing training and support, APL use has expanded to displace virtually all other computer languages in our laboratory. Researchers in this laboratory generally set up individualized data bases that are interrogated interactively with APL. For example, an engineer can extract an array of data from a file by typing a few lines of APL. The inhouse APL graphics package is then invoked in a single-line command to scale, identify, and plot results against temperature or any other process variable. Various curve-fitting functions are available on-line, and can easily be experimented with until a suitable graph is prepared.

PDP 11/60 67 MB Disk

67 MB Disk Mag Tape

Line Printer

Chemical Methods Satellite

MUX

Console

CRTs

CRTs Printers

Printers Management CRT

Receiving Area

Laboratory Area

Figure 3. Phillips P e t r o l e u m LIMS h a r d w a r e

Once the analytical laboratory was automated and researchers began using APL, the time required to distribute results and enter them into the user's data base became a significant part of the research process. Data communications is an obvious step to connect the automated researcher with the automated analytical laboratory. The most direct way to do this is to use a single computer for laboratory automation, data-base operations, and computations. A more recent concept is to distribute these functions in a network of interconnected computers. Unfortunately, there are a number of problems with such approaches in some laboratories: • Many laboratories already have a variety of data systems. • Users may require data on a specific host computer. • Few laboratory systems have communications capability. • Most commercial systems are impossible to modify. The solution to these problems interposes an intelligent data concentrator between the data systems and the host. The analytical data concentrator (ANDAC) system has the following characteristics: • It requires no modifications to the satellite data system. • It requires no modifications to the host computer.

• It provides local data storage during host downtime. • It requires analysts to approve reports before transmission. These features are achieved by placing essentially all system intelligence in ANDAC. ANDAC is designed to capture the data being sent to it by a satellite data system, to scan for features that indicate report start and end, and to extract pertinent information to be stored for subsequent transmission. Furthermore, it is capable of emulating a terminal on the host system, and logging in and running programs necessary to transfer, check, and store the data. A single LISTENER task receives data records from all data systems and forwards each to a PROCESSOR task dedicated to each instrument. A PROCESSOR task is a small program that extracts specific data items from incoming reports and outputs them to a disk file in a standardized format for background processing. A number of utility programs are provided to handle the resulting data files. Analysts use APPROVE to examine reports and declare each one as either approved for transmission or rejected. Approved reports will be transmitted by an automatically scheduled SEND task. Old reports are stored for about 3 days to allow retransmission of data if necessary, then are automatically

removed by DELETE. Another task, KEY, is used for manual data. MAILBOX is the output interface between the analytical laboratory and its users. It is an APL workspace containing functions necessary to access a large indexed file of analysis reports. This file contains all results reported by the analytical laboratory during the past 25 working days. The MAILBOX workspace includes tables and functions provided to extract an individual's results, translate codes, and copy the data into his own files. This arrangement decouples use of the data from its preparation. Application software, file structure, and maintenance are the user's responsibility. The nature of APL makes this process remarkably simple. The Analytical Section is itself a user of APL and MAILBOX for many applications. One example is monitoring the precision of results. This vital program involves selection and resubmission of samples for analysis at least once a week for 81 different tests. Samples and standards are entered under new identification numbers, results are gathered and plotted, and discrepancies are investigated. A quality-assurance program of this size would be impractical without computer assistance; the clerical time required with the present system is about one man-day per week. (continued


on p. 286 A)

^

>

^

Graphics Graphics/B

11

\

Plotters

Printers

>w >v

>*r;

'

Up to 15 IInnssttrruum meennttss per Channel Channel

>^ ^>,

·

·

·

*

•

m

9

9

~T^

Research Center

\

Research Research Lab Lab

H-P Η Ρ 1000

DEC PDP 11/70

1

raphics 1 GGraphics

Plotters

/ J

\

X X \

/

\

Printers

Up to 15 Instruments Instruments per Channel per Channel

^S,^ \

>r L — ^ /

·

·

m

· fl

""S

· ·

· ·

· ·

··- Β ^

J H-P 4 1000 p™^^™^""^^^^"^ 1_J iooo Quality Quality A A ss ss u u rr a an n cc e e

P-E Corporate Distribution Center Center

IBM

SSIGMA MA

SSSSSn

'?010

I

3370 7

" « Μ ^ J

°

I

Phillips Petroleum Company Research and Development Bartlesville, Okla. 74004 Contributors: P. Ft. Gray and T. V. lorns

J 100°

I I I=S

m\ Hf I

yr

^ r >^

I

—·—·—·—*i

• / I

J

'

This automation and modernization program has increased productivity by about 64% since 1969. The equivalent of 49 technicians (allowing for over time) perform routine analyses, an ab solute reduction of 15 from our 1969 staff. With the observed 25% increase in workload since 1969, a staff of 80 technicians would be required had the program not been implemented.

)

C ate Corporate °VDP P' D P

F i g u r e 4 . Α . Η. Robins LIMS h a r d w a r e


The Analysis Branch of Phillips Pe troleum Company provides analytical services to the Research and Develop ment Department and other parts of the company on request. In 1981, a staff of 89 persons performed over 200 000 tests on nearly 100 000 sam ples. The several hundred different test procedures performed range from routine ASTM methods, titrations, and simple chromatography to com plex structure determinations and characterizations of alternate fuels, such as shale oils and coal liquids. The benefits of laboratory automa tion have been recognized for many years. Presently 46 computers and many automated instruments are in use. Since 1976, productivity savings of several million dollars annually have been realized through automa tion. Data are also more reliable (i.e., accurate and precise), because auto mation facilitates the routine analysis of more standards and quality assur ance samples. A few years ago it became obvious that progress was being made toward automation of laboratory activities but that there was also an opportunity to achieve significant savings in the areas of management information and information transfer. Supervisors, an alysts, and clerks were hindered by the daily handling of paperwork; any automation of these activities would yield large productivity gains. In 1979, the AB/LMS (Analysis Branch/Laboratory Management Sys tem) was initiated. The first step was to identify the basic features needed. It was also recognized that the project was large and should be completed in stages so that some benefits could be obtained quickly and control of costs could be assured. Although the Analysis Branch had considerable expertise in laboratory automation, no one had experience with LIM systems. The decision was made to contact Purvis Systems, Inc., a software systems contractor. After several meetings, a prelimi nary specification was written. This

120 M Disk

TEMPERATURE CONTROL FOR LC COLUMNS Temperature control in liquid chromatography has generally been neglected. Improved resolution, efficiency, and precision often result from operation of LC columns at controlled temperatures above ambient.

20 M Disk Multiple Terminals Instruments

H-P 1000

CIS System OPTIONAL PREHEATER

ANODIZED ALUMINUM .HEATING BLOCK (tover removed)

WILL HEAT 15,25,30 cm ANALYTICAL COLUMNS

Real-Time Data Acquisition Data Analysis Analytical Data Report Generator

H-P 1000

Image System Request Backlog Data Base Time Allocation Data Base Data Base Report Generator

Printer

Figure 5. Dart & Kraft LIMS h a r d w a r e

OUTER SAETY JACKET

Bioanalytical Systems offers a low cost column heating system based on a metal block heater and solid state controller. The versatile controller can be used with other heating elements and probes for a variety of laboratory applications.

bas

BIOANALYTICAL SYSTEMS INC.

Purdue Research Park 1205 Kent Avenue West Lafayette. IN 47906 (317) 463-2505

was followed by a more detailed document outlining specific requirements for data, reporting, and hardware. At this point it was recognized that insufficient internal manpower was available to complete the system in a reasonable period of time and a contract was given to Purvis to write the necessary software. The computer operating system and programming software were selected on the basis of programming ease, functionality, and ease of program modification. Since the system was needed for lab management information and not detailed calculations, a simple data-base system, Digital Standard MUMPS (DSM-11), was chosen. It was anticipated that a DEC 11/60 would satisfy corporate needs for about 5 years. Therefore, this computer, a line printer, three 67-Mbyte disk drives, a magnetic tape unit, bar-code readers and printers, 36 video terminals, and 32 tabletop printers were purchased (Figure 3). After about a year of software development, the entire system was installed in April 1981. A few months of debugging, experimentation with limited data sets, and operation in tandem with our manual system demonstrated that the system met specifications, and in September 1981, conversion to the new system was completed. The system has been in operation

CIRCLE 37 ON READER SERVICE CARD


since then with only minor problems. Significant additions to the original software have been made. The full potential and capabilities were not realized until the system had been put into use. In the sample receiving area, all the information supplied by the customer is entered into the computer. This includes basic information such as the customer's name, address, phone number, and charge number. Sample information includes a sample number, description, physical form, priority requests, and hazardous handling instructions. The tests requested are entered and the computer utilizes a matrix of routing parameters to assign the tests to various work groups. For example, a request for sulfur analysis may be sent to any of several locations depending on the physical form of the sample, the estimate of the sulfur content, other tests requested, or identity of the customer or project. Manual routing is also possible. The computer generates a sample receipt for the customer detailing sample information, tests, and priorities, as well as the cost of the analyses and estimates of the completion data. Such receipt generation has reduced significantly the number of nonessential requests. In the laboratory areas, individual queue lists contain information about samples assigned to that area for spe-

1983 International Symposium on LCEC and Voltammetry May 15-17, 1983 Indianapolis with emphasis on trace determinations in environmental and industrial samples, pharmaceuticals, mechanistic electrochemistry, and new technology.

Liquid Chromatography/Electrochemistry Cyclic Voltammetry and ASV LCEC Derivatization Techniques Multiple Electrode Detectors New Electrode Materials Chemically Modified Electrodes Priority Pollutants Pesticides Forensic Analysis Pharmaceuticals Enzyme Activity Assays Food Additives for more information write or call:

1983 LCEC Symposium P.O. Box 2206

West Lafayette, IN 47906 (USA) (317)463-2505 CIRCLE 35 ON READER SERVICE CARD

A STANDARD REFERENCE IN THE FIELD OF ANALYTICAL CHEMISTRY. . .

FUNDAMENTAL

REVIEWS

Chances are you've heard a lot about this special volume. And it's no wonder! For here, in some 400 pages, are authoritative, up-to-date surveys of the most recent literature, with the outstanding work cited and digested. Below are just a few of the areas covered in the 1982 Fundamental Reviews issue: Analytical electrochemistry • Chromatography: gas, paper, thinlayer, liquid • Chemometrics • Kinetics • Surface analysis • Spectrometry: NMR, ESR, atomic, emission, IR, mass, X-ray • Nucleonics • Microscopy • Titrations It's a portable library! And an enormous time-saver for any professional. Use the coupon below to order your copy today.

analytical Chemistry

Distribution Center, American Chemical Society 1155 Sixteenth Street, N.W., Washington, D.C. 20036 D Yea! Send me Fundamental Reviews, I enclose $6 toi each copy ordered. Name

________„

Artrll-MS

City State

,

___

„

_________ Zip

_____

_ ,


cific tests. Analysts can select priority samples, the oldest samples, or samples of similar types to analyze. The analyst Can verify the location and availability of each sample and can request delivery of the sample from the central receiving area. In the near future, the computer, using analysts' criteria, will assist in sample selection during the night, and samples will be routinely delivered to the analytical laboratories before normal working hours. Data entry into the system is accomplished in the sample receiving area using routines that allow the operator to work interactively. All the information in the system is accessible through any of the numerous video display terminals on the system. If a hard copy of the data is required, this can be obtained immediately at one of the attached tabletop printers. Managers, supervisors, and group leaders no longer have to spend hours compiling reports on backlogs, productivity, and other management information. These reports are prepared by the computer routinely. Typical reports include a daily backlog for the group leaders, weekly backlogs for the supervisors, summary backlogs for the managers, monthly activity reports for the supervisors and manager, accounting reports for managers of other areas, and sample turnaround times associated with each test and customer, allowing supervisors to reassign analysts to optimize service. Custom reports can also be prepared. Reports frequently needed in the laboratories are generated automatically at tabletop printers during the evening. The installation of the system required three persons, including one from Purvis. Since that time, two persons have responsibility for the system, one working on maintenance and minor problems, the other primarily occupied with major changes and enhancements. In addition, one extra clerk is required to enter data in the sample receiving area. Our estimates of a 10% productivity increase in analytical services have been surpassed and are expected to grow even further as more of the system's potential is realized. Looking ahead, the next challenge is in the area of information transfer. A customized local area network, ETHERNET, to connect computers and work stations into a comprehensive system is being developed by Purvis and Phillips and will be installed soon. This will allow more efficient transfer of information, preparation of reports, graphical interpretations, and archival storage of data. In the future, connection of this local area network into the Phillips R&D network will allow transmission of reports directly to cus-

"If only Γα known about Scott!"

tomers via electronic mail, and the chemists and engineers will be able to interrogate our computers to deter mine the status of their samples. A. H. Robins Company Scientific Information Department Richmond, Va. 26609 Contributor: R. J. Barbie

B

efore

Cavendish could publish his work on inflammable air, he had to spend years verifying his experiments. What a pity he could not have referred to the Scott Specialty Gases B u y i n g Guide and gotten into Proc. Royal Soc. more quickly! Life at the bench is easier today. Containing great resources of information on gases, gas handling e q u i p m e n t and gas analytical services, the Scott B u y i n g Guide is available to all p h y s i c a l , a n a l y t i c a l , synthetic and applications chemists.

Did we say gas analytical services? Yes. We refer to the Scott collaborative gas analysis cross reference service — a unique effort in w h i c h identical u n k n o w n s are dispatched to subscribing laboratories, results g a t h e r e d a n d p u b l i s h e d in periodic and retrospective reports. Such reports can be the only way of detecting and correcting hidden biases in analytical techniques, and can prove trie standard of excellence of your o w n laboratory for c o m p l i a n c e or evidence. Full information on this valuable service is in the Scott Specialty Gases B u y i n g Guide. Ask now for your copy of the justpublished edition. It's m u c h in demand. New edition of Scott Specialty G a s e s B u y i n g G u i d e just published — get your copy today!

S Scott Specialty Gases a division of Scott Environmental Technology Inc. Plumsteadville, San Bernardino, Houston, T X Troy, M l ·

PA · 215: 766-8861 CA · 714; 887-2571 . 713: 537-8512 313: 589-2950 18A


In September of 1979 a task force was formed at Robins to investigate available alternatives for laboratory automation. Task force representa tives were from Quality Assurance, Drug Metabolism, Analytical Re search, the Corporate Computer Cen ter, and Scientific Information. The task force formulated the fol lowing system requirements: • Sample management functions, such as sample initialization, sched uling, and reporting, must be present. • Hardware and software must sup port data acquisition from varied lab oratory instruments in real time. • Software must permit both stan dard and customized reports to be produced for laboratory personnel. This includes graphic capabilities. • The system must archive all in strument-produced data. Audit trail and access control features are re quired. • The system must be expandable to support additional instruments. • The system must have the ability to transfer data within a network. Among the vendors responding to these needs was Computer Inquiry Systems, Inc. Their Computer Auto mation Laboratory System (CALS) with Lab Manager System (LBMGR) came remarkably close to meeting the above requirements. CALS consists of a Hewlett-Pack ard 1000 minicomputer with instru ment interface equipment and com puter terminals placed in the labora tory areas (Figure 4). For instruments having an analog output (gas chromatographs, spectrophotometers, etc.), the software provides for peak area in tegration, automatic baseline recogni tion, detection of shoulders, and tan gent peak skimming. Relative re sponse factors, area normalization, standard sample, and internal stan dard modes of calculation are imple mented. Plotting of instrument data is supported, and instrument runs may be overlaid for comparison. CALS can also handle single reading instru ments, such as nonscanning spectro photometers and analytical balances. Any instrument having a digital dis play or a printer-type output can have its data transmitted to CALS for pro cessing. All subsequent processing of the


data is via the terminal in the labora tory area. Piles can be accessed by standard CALS software and the data can be plotted and/or reported. The chemist can also construct programs (in BASIC or Fortran) to access, cal culate, and report data in a manner of his or her choosing. Results of tests run on instruments interfaced to CALS are automatically posted to LBMGR. The LBMGR package is a comprehensive set of pro grams that allows each installation to customize the system based on the particulars of the environment. This is accomplished by storing customer pa rameters in what are called dictiona ries. The ID dictionary identifies the users of the system and the functions that they are allowed to perform. The T E S T dictionary defines each labora tory procedure or test. The SPECification dictionary defines which tests are to be performed on each product. A CALCulation dictionary can be used to define routine calculations associ ated with a particular test procedure. Using the information in the dic tionaries, the system users can initial ize samples, schedule tests, and report sample status or results on request. Completed sample results are stored in the LBMGR data base for long-term reports for management. All these fa cilities are available to the chemist on interactive terminals in each lab. The Standard Oil Company Research and Development Department Cleveland, Ohio 44128 Correspondent: M. K. Snavely Dart and Kraft, Inc. Analytical and Testing Department Paramus, N.J. 07652 Correspondent: F. Scardiglia

Aluminum Company of America Alcoa Technical Center Alcoa Center, Pa. 15069 Correspondent: R. S. Danchik

3M Central Research Laboratories St. Paul, Minn. 55144 Correspondent:

W. L. Stebbings

Four other quite different ap proaches to a LIMS installation will be of interest to the reader attempting to synthesize a LIMS solution appro priate to his or her own environment. The Standard Oil Company of Ohio

FOR YOUR MEDICAL &

ANALYTICAL BEST SOURCE INDUSTRIAL CHEMICAL REQUIREMENTS

THE C O N S I D E R

has the broadest listing of prepared BANCO™ and standardized chemical reagents

. • • .

• • • • .

you can find in the United States with over 2,000 specific solutions, reagents and chemicals ready for shipment at all times. (Nearly 98% of all the orders we receive are filled within 48 hours.) BANCO stands for quality control Standardized Laboratory Solutions safeguards, formulation integrity and finest care in compounding and Reagent Grade Laboratory Solvents packaging. Every customer's needs are important to us. Karl Fischer Reagent We welcome the opportunity to A. P. Η. Α., Ε. P. Α., A. S. T M., U. S. G. S., A. O. A. C. Test make specific custom preparations Solutions & Reagents for Water and package them for you in Pollution Determinations needed quantities. Atomic Absorption Standards There are over 200 BANCO dealers Buffers (Standard & Color Coded) in the United States in most major Indicating Solutions cities. Look in the Yellow Pages Biological Staining Solutions under Laboratory Equipment & In-Vitro Diagnostic Reagents Supplies to locate the dealer nearest you. Write or call for more information. (817) 457-4474

BANCO™

Anderson Laboratories, Inc.

P. O. Box 8429

Ft. Worth, TX 76112


New 100g Analytical Balance,

Sensitivity Combine the precision and accuracy of the classical analytical balance with the ease of oper ation and speed of an elec tronic toploading balance... Calm's new ΊΆ 4100 Toploading Analytical Balance. D l Inique stayput airhood —Allows total access to the weighing chamber. D Automatic cali bration. D Two Free Ccikilog

models. D Push button storage and recall. Π Two year warranty Write for catalog to Cahn Instalments, Inc., 16207 S. Carmenita Rd., Cerritos, CA 90701.

CAHN

Where weighing a little means a lot. CIRCLE 68 ON READER SERVICE CARD

300 A « ANALYTICAL CHEMISTRY, VOL. 55, NO. 2, FEBRUARY

1983

has chosen to implement a Sample Logging and Reporting System in its analytical laboratory. Incoming sam ples are "bound" to an ID number. User-cordial MAINTENANCE, COM PLETION, and REPORTING func tions are available to the analyst. Users can access only those functions of the menu-driven system for which they have authorization. As tests are completed, data and/or status infor mation can be entered by first specify ing a test number or a mnemonic equivalent to the test (VISBRO equals Brookfield viscosimeter). Data can be accepted as free-form textual materi al, by prompted fixed-form entry, and by use of headers created at sample log-in time. When a sample is completed and re leased, INQUIRY functions permit the user to fill in known information on a preformated video form. After the form has been completed, a cus tom program searches the data base and displays information about one or more samples and related data. With the QUERY/REPORT program the user asks relational questions like "Show me all of the samples with pri ority of ONE that are due next month." This mode services the ad hoc type of questions that occur on a day-to-day basis. Good HELP and TRAIN features are easily accessible to new or infrequent users. The present system is capable of handling some 3600 samples/month (12 000 tests), maintaining detailed sample information for 1 year on-line, and statistical information for 5 years. The system is constructed around DEC's Datatrieve. Sytek, Inc. (Ohio) has developed for Sohio front end as well as stand-alone modules for data maintenance and data reporting. These provide for normalization of the data and the ability to access informa tion in a relational manner. The rela tional JOIN operation allows access to specific information on a sample. DI VISION operations can yield specific subsets of status information. These VIEWS of data are virtual records. They did not exist in the original structuring but have been created by the relational calculus invoked by the access commands present in rela tional-like systems. The LIMS tutor ial described how much pseudo-rec ords can be used in distributed data bases to exchange relevant informa tion between computers connected by a local area network. Sohio is imple menting such technology. Yet another approach is used at Dart and Kraft. Dual Hewlett-Pack ard processors are employed (Figure 5). One runs Computer Inquiry Sys tems' real-time data acquisition soft ware described in the A. H. Robins ex ample. The Dart real-time system has

Instruments 1. 2. 3. 4. 5. 6. 7. 8. 9. 10.

Chromatography Station P-E Gas Chromatograph 3600 Data Station Chromatography Station P-E Gas Chromatograph Waters Liquid Chromatograph H-P Gas Chromatograph P-E Microbalance Mettler Microbalance Cahn Microbalance

1. Spectrophotometer 2. Manual Entry Station a) pH Meter b) Field Equipment c) Miscellaneous Analyses

P-E 3230 Processor

WHEATON Thermi-Stir™

Multiple CRTs

Matrix Printers

Figure 6. A l c o a LIMS h a r d w a r e

the standard capabilities of peak area integration, baseline recognition/cor rection, and peak area normalization. Special application programs for size exclusion chromatography, high-speed impact testing, hydrostatic pipe test ing, rheology, X-ray diffraction, and differential scanning calorimetry have been written by outside software houses or in-house personnel and in corporated into the CIS system. Twenty-five different instruments are currently being handled. The cap tured data are stored on dual-ported disks and are used to generate analyti cal reports. The second disk port is used by a second H - P Computer Sys tem, which runs H-P's IMAGE. This software package allows the user to correlate status information on the an alytical work load. No experimental data is retained on this part of the sys tem. Ready access to the data can be obtained by identifying the analytical work sheet request number involved. In this way the data base is kept rela tively small and quick to access. With this system it has been possible to ac commodate 11 000 requests per year, comprising 25 000 samples and 60 000 individual tests. At Alcoa's Environmental Health Laboratory, a centralized analytical laboratory is responsible for develop ment of sampling and analytical methodologies, analysis of samples, and maintenance of industrial hygiene data records. Over 3200 samples (10 000 determinations) are involved each year. The services provided in clude GC/LC, selective-ion electrodes, microscopy, atomic absorption, UV/ VIS spectroscopy, ICP, and X-ray dif fraction. A LIMS was needed that provided two separate data bases coresident on one disk; one for management (opera tions) information, the other for scien

tific data. Good Methods-Files had to be supported. The stand-alone com puter facility needed to be capable of future expansion and allow the devel opment of totally new application pro grams in BASIC, Fortran, PASCAL, and COBOL. This end has been met using Perkin-Elmer's LIMS/2000 software package running on an Interdata 3230 computer (Figure 6). The various in strument hardware and software in terfaces (Fortran VII) were provided by the manufacturer. Finally, at the 3M Central Research Laboratories an unconventional ap proach is being implemented. Ap proximately 25 Apple personal com puters are being networked together using the Corvus Omninet. This is a CSMA protocol, using RS-422 twisted pair wires as the communication me dium. The network allows the individ ual microcomputers to interact with pseudo-disk areas on a large Winches ter disk attached to the network. Backup is provided by a video tape cassette. Each analyst will be able to enter data and status information at his own computer terminal. Each Apple com puter has its own flexible disks to allow local storage in case of network failure. Since each microcomputer can function in a stand-alone environ ment, the analyst will have access to local word processing, math packages, etc., all of which can be down-line loaded from the Winchester disk. The software package, still under develop ment, will have only prescribed and limited access methods to a tree-in dexed ISAM. That software will be generated from BASIC source code, partially compiled, with the remainder running interpretively. The software is being written by a small systems house in the area.

Lab in ThB Hand Wheaton Thermi-stir, a bench top, ftiinilab, ideal for use with small volume samples and micro scale glassware, pro vides a perfect heating and stirring system for Micro Product V Vials and standard sample vials. Major features: • Temperature range: Ambient to 150°C, ±0.5°C • Insulated cabinetry prevents overheating • Variable speed control from 80-1000 RPM satisfies most mixing require ments • Mini-lab support stand for positioning micro glassware over heating blocks • Interchangeable aluminum heating blocks available with three different well patterns • Thermometer well for checking temperature • Occupies minimum bench space 6" χ 6" χ 10"

For additional information request the Wheaton Thermi-Stir brochure by com pleting this coupon, or call 609-825-1400, Ext. 3010 TWX: 510-687-7580. My

Name

Position Facility Address City State Telephone (Area Code)

Zip

WHEATON IN S T R U M E N T S

1301 N. 10th Street, Millville, NJ 08332, USA CIRCLE 361 ON READER SERVICE CARD ANALYTICAL CHEMISTRY, VOL. 55, NO. 2, FEBRUARY 1983 · 303 A

Laboratory Information Management Systems: Part II - Analytical

Recommend Documents