Data Management, Analysis, and Reporting Alternatives for

Data Management, Analysis, and Reporting. Alternatives for Laboratory Instrumentation. Tyson T. Gill. The Glidden Company Research Center, part of the...
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Chapter 2 D a t a Management, Analysis, a n d Reporting Alternatives for Laboratory Instrumentation Tyson T. Gill

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The Glidden Company Research Center, part of the ICI Paints World Group, 16651 Sprague Road, Strongsville, OH 44136

A comparison of the advantages and disadvantages of three d i f f e r e n t approaches to instrument data systems was made. I t was found t h a t , d e s p i t e the availability of commercial systems, there are still s i t u a t i o n s which can b e n e f i t most from a system developed in-house. A d e s c r i p t i o n of such a system i s presented to illustrate design c o n s i d e r a t i o n s which can help l e a d t c a s u c c e s s f u l p r o j e c t . For purposes of t h i s paper, the term "Data System" w i l l r e f e r t o computer software designed t o acquire data from an instrument o r l a b o r a t o r y process, t o manage and access t h a t data, t o analyze the data as r e q u i r e d , and to p l o t and r e p o r t the data cind a n a l y s i s r e s u l t s . Data System development i s an area which has r e c e n t l y seen tremendous growth. Instrument vendors pay i n c r e a s i n g a t t e n t i o n t o t h e i r software i n r e c o g n i t i o n o f i t s v i t a l r o l e i n the commercial success o f t h e i r product. Manufacturers of data a c q u i s i t i o n hardware are l i k e w i s e working t o bundle t h e i r hardware with a t t r a c t i v e software. Software houses are o f f e r i n g some ambitious packages f o r data a n a l y s i s a p p l i c a t i o n s . Anyone t r y i n g t o navigate through t h i s r i c h y e t f r i g h t e n i n g r e e f of Data Systems w i l l appreciate how d i f f i c u l t t h i s can be. In order t o c h a r t a course t o the system best s u i t e d t o a p a r t i c u l a r a p p l i c a t i o n , i t helps to map Data Systems i n t o three general c a t e g o r i e s . 0097-6156/89/0404-0008$06.00/0 o 1989 American Chemical Society

Provder; Computer Applications in Applied Polymer Science II ACS Symposium Series; American Chemical Society: Washington, DC, 1989.

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The f i r s t type are the S p e c i f i c / B u n d l e d Data Systems. These are w r i t t e n s p e c i f i c a l l y f o r a p a r t i c u l a r a p p l i c a t i o n and are o f t e n bundled with the instrument by the manufacturer. One example i s the DuPont Thermal A n a l y s i s Data System. The second type are the General Commercial data systems which provide a s t r u c t u r e t h a t can be c o n f i g u r e d f o r many a p p l i c a t i o n s . T h i s category i n c l u d e s software l i k e Labtech Notebook and Lotus 1-2-3. The t h i r d category are those which are developed I n house and may l i e anywhere along the spectrum between s p e c i f i c and general i n f u n c t i o n . The advantage o f bundled software i s t h a t i t does not r e q u i r e development and support. The disadvantage i s t h a t the user has l i t t l e c o n t r o l over how the software works and i t may be impossible t o expand o r modify the system. Bundled software a l s o introduces one more p i e c e of p o t e n t i a l l y incompatible emd unique hardware and software f o r users t o l e a r n . General systems have an advantage o f c o n s i s t e n c y between a p p l c i a t i o n s . They o f f e r some c o n t r o l over o p e r a t i o n and appearance, w i t h i n f a i r l y narrow c o n s t r a i n t s . However, given t h a t the program must support a very wide range o f a p p l i c a t i o n s , i t i s bound t o be somewhat i n e f f i c i e n t and encumbered with unnecessary o p t i o n s . A l s o , i t must be appreciated t h a t while these systems do not r e q u i r e a major development e f f o r t , they do r e q u i r e c o n s i d e r a b l e e x p e r t i s e and time t o c o n f i g u r e . In-house Data Systems can provide an answer where no commercial a l t e r n a t i v e s are a v a i l a b l e o r s a t i s f a c t o r y . They o f f e r complete c o n t r o l over what the software does and how works. In-house syst€$ms a l s o provide a f a m i l i a r software environment when adapted f o r a number of a p p l i c a t i o n s . Perhaps s u r p r i s i n g l y , the c o s t e f f e c t i v e n e s s o f in-house systems can be s u p e r i o r t o commercial systems when spread over a number o f a p p l i c a t i o n s and i n s t a l l a t i o n s . One disadvantage of in-house development i s t h a t a l a r g e committment t o development and support i s r e q u i r e d . Another i s t h a t i f commercial software has been a v a i l a b l e f o r a while, other users have probably found most of the bugs. With in-house software, in-house users must be p a t i e n t and supportive d u r i n g the debugging process. As a general g u i d e l i n e , s p e c i f i c / b u n d l e d systems should be the approach of choice when the software i s a v a i l a b l e , when the c o s t and c a p a b i l i t y o f the system i s

Provder; Computer Applications in Applied Polymer Science II ACS Symposium Series; American Chemical Society: Washington, DC, 1989.

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acceptable, and when i t i s p r e d i c t e d t h a t requirements w i l l not outgrow the c a p a b i l i t y of the software. Commercial g e n e r i c packages provide a compromise when a bundled system i s u n a v a i l a b l e or unacceptable and i n house development i s not a p o s s i b i l i t y . I f e x p e r t i s e i s a v a i l a b l e f o r programming, in-house development can y i e l d the most e f f e c t i v e software f o r a p p l i c a t i o n s not s a t i s f i e d by a s p e c i f i c / b u n d l e d system.

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Data System M i g r a t i o n a t G l i d d e n The minicomputer based system f o r instrument automation at Glidden has been p r e v i o u s l y reported ( 1 ) . Since t h a t system predates the a v a i l a b i l i t y of low c o s t personal computers and data a c q u i s i t i o n hardware, most of the hardware and software was designed and assembled i n house . With the a v a i l a b i l i t y of microcomputers, data system a p p l i c a t i o n s have been moved o f f of the shared system and onto stand alone microcomputers. Microcomputers o f f e r the graphics c a p a b i l i t y and c o n s i s t e n t response time d e s i r a b l e f o r data a n a l y s i s programming. Since we are a research center, many of our requirements are unique and e v o l v i n g . Therefore, although we f a v o r use of commercial s p e c i f i c / b u n d l e d systems where p o s s i b l e , we are more o f t e n than not funneled i n t o the in-house o p t i o n . The software system designed and w r i t t e n i n house and which i s adapted f o r most of our a p p l i c a t i o n s i s c a l l e d MARS, an acronym f o r Management, A n a l y s i s , and Reporting System. In keeping with the goal of complete task automation (2)/ the MARS software represents a r e v e r s a l i n p e r s p e c t i v e from the minicomputer based software. Previous work focused on the data a n a l y s i s programming. Data management, r e p o r t i n g , or p l o t t i n g requirements were handled on an as-needed b a s i s . I t was found t h a t these f u n c t i o n s were a t l e a s t as important t o the researchers as the r e s u l t s themselves. The l a c k of emphasis on the management f u n c t i o n s made i t d i f f i c u l t f o r the worker t o access, merge, and output r e s u l t s . MARS provides the foundation of data management and r e p o r t i n g on which s p e c i a l i z e d a n a l y s i s modules can be b u i l t . T h i s represents a more e f f i c i e n t u t i l i z a t i o n of software resources and f a c i l i t a t e s c o - r e p o r t i n g and cop l o t t i n g of r e s u l t s .

Provder; Computer Applications in Applied Polymer Science II ACS Symposium Series; American Chemical Society: Washington, DC, 1989.

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A d e s c r i p t i o n of the MARS Data System f o l l o w s t o provide ideas and t o i l l u s t r a t e working concepts f o r those i n t e r e s t e d i n the s p e c i f i c s of in-house data system development. MARS Data System C o n f i g u r a t i o n

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MARS i s a s i n g l e program which can a c q u i r e data from an instrument o r process sensors i n r e a l time o r background mode, manage the data, analyze the data, and r e p o r t o r p l o t the data and r e s u l t s . The software i s w r i t t e n i n the C language on an A t a r i ST microcomputer ( 3 ) and u t i l i z e s a GEM graphics user i n t e r f a c e which f e a t u r e s mouse c o n t r o l , windows, p u l l ­ down menus, and pop up a l e r t and data entry boxes. The system c o u l d be ported t o the IBM PC under the GEM o p e r a t i n g system i f the need were t o a r i s e . The A t a r i ST was chosen because i t has a high performance graphics engine, an advanced o p e r a t i n g system, and a l a r g e amount o f e a s i l y a c c e s s i b l e memory. These f e a t u r e s make i t an e x c e l l e n t value f o r the money. The IBM PC may be the computer o f choice f o r business packages, but i t has l e s s t e c h n i c a l and c o s t j u s t i f i c a t i o n when used t o run custom software. Design

Considerations

There are a number of design g o a l s which should be considered a t the onset when planning a new data system f o r a research environment. F i r s t , assuming there a r e many p r o j e c t s w a i t i n g f o r a data system, a s h o r t development time o f two t o four weeks i s d e s i r a b l e f o r adaptation o f the b a s i c system. Second, s i n c e f u n c t i o n a l requirements may change f r e q u e n t l y , the system should have maximum f l e x i b i l i t y without the complexity t h a t can introduce. T h i r d , s i n c e programming manpower i s probably l i m i t e d , the software should be designed f o r minimum software maintenance. F i n a l l y , i t should be as f a s t and i n t u i t i v e t o use as p o s s i b l e . A d i f f i c u l t balance t o maintain i s the t i g h t r o p e between custom and general o p e r a t i o n . For minimum development and maintenance, the software should be very g e n e r a l i z e d . However, from the user's p e r s p e c t i v e i t must be f a s t and easy t o use. These two poles o f t e n c o n f l i c t . I f the in-house software i s too g e n e r a l , one may as w e l l buy a general commercial package. Too s p e c i f i c and i t l o s e s c o s t e f f e c t i v e n e s s . The end product must be g e n e r a l i z e d y e t customizable t o t h e requirements of the a p p l i c a t i o n .

Provder; Computer Applications in Applied Polymer Science II ACS Symposium Series; American Chemical Society: Washington, DC, 1989.

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MARS Data System O r g a n i z a t i o n

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The MARS software i s adapted and compiled s p e c i f i c a l l y f o r a given a p p l i c a t i o n . The software i s organized i n t o modules which can be interchanged as needed f o r a p a r t i c u l a r implementation. Most modules comprise a core of management, a n a l y s i s , r e p o r t i n g , and p l o t t i n g f u n c t i o n s which are used f o r every implementation. For each a p p l i c a t i o n , a data a c q u i s i t i o n module i s adapted t o s u i t the a p p r o p r i a t e instrumentation. In a d d i t i o n , s p e c i a l i z e d a n a l y s i s programming i s added i f r e q u i r e d . The a c q u i s i t i o n module, the core modules, and the s p e c i a l i z e d a n a l y s i s modules, i f any, are then l i n k e d i n t o a customized a p p l i c a t i o n s p e c i f i c v e r s i o n o f MARS.

Data Acquisition Depending on a p p l i c a t i o n requirements, data can be a c q u i r e d i n e i t h e r o f two modes. In background mode, the user simply i n i t i a t e s a run and i s then f r e e t o do other t h i n g s with the computer u n t i l he wishes t o terminate data c o l l e c t i o n . In r e a l time mode, MARS d i s p l a y s from one t o f o u r " s t r i p c h a r t s " t o monitor t h e data c o n t i n u o u s l y . P h y s i c a l l y , there are three vays data i s obtained. These are i l l u s t r a t e d i n F i g u r e 1. Via s e r i a l port When t h e manufacturer has provided RS-232 output, data can be read d i r e c t l y through a s e r i a l p o r t . V i a A/D When a minimum o f s i g n a l p r o c e s s i n g i s r e q u i r e d , analog data can be input through an A/D u n i t which plugs i n d i r e c t l y t o the c a r t r i d g e p o r t o f the ST computer ( A ) o r i n t o a s l o t o f an IBM. V i a Data Logger The most v e r s a t i l e data a c q u i s i t i o n o p t i o n i s a stand alone data c o l l e c t i o n u n i t . At Glidden we use an E l e x o r Data Logger f o r t h i s purpose. I t has i t s own microprocessor and BASIC i n t e r p r e t e r and communicates with the computer v i a t h e s e r i a l p o r t . The u n i t can be c o n f i g u r e d with a wide v a r i e t y o f s i g n a l p r o c e s s i n g options. The data logger can be used i n background o r r e a l time mode. In background mode the data logger s t o r e s the data i n i t ' s own i n t e r n a l memory u n t i l the computer asks f o r i t . In r e a l time mode, the data logger simply responds t o commands from t h e computer. In both cases, the data logger i s c o n t r o l l e d by a s h o r t BASIC program r e s i d e n t i n i t ' s own n o n - v o l a t i l e RAM.

Provder; Computer Applications in Applied Polymer Science II ACS Symposium Series; American Chemical Society: Washington, DC, 1989.

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In order t o c o l l e c t data v i a the s e r i a l p o r t o r A/D i n background mode, the computer must i n i t i a t e a m u l t i tasked r o u t i n e . The l i m i t a t i o n o f t h i s approach i s t h e software overhead i t introduces and the r i s k o f data l o s s should the computer c r a s h . When the data logger i s used i n background mode, the computer c o u l d be turned o f f and back on while a run i s i n progress with no l o s s of data.

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The r e a l time s t r i p c h a r t mode i s e s p e c i a l l y u s e f u l f o r instruments r e q u i r i n g user i n t e r a c t i o n o r t o monitor process sensors.

Pata Management A l l data f i l e s f o r a p a r t i c u l a r run are managed by the system so t h a t the user need not access any f i l e s by name unless r e f e r e n c i n g r e p o r t o r template f i l e s f o r e d i t i n g . Data i s organized i n t o separate f o l d e r s ( s u b d i r e c t o r i e s ) . These can correspond t o d i f f e r e n t instruments, users, p r o j e c t s , o r time p e r i o d s . The user can view the l i s t i n g o f any f o l d e r using the mouse and the window s c r o l l i n g f u n c t i o n s . Data can be r e f e r e n c e d by simply c l i c k i n g the mouse over the d e s i r e d index l i n e . By means of the pull-down menu, the user can e d i t , d e l e t e , p l o t , o r r e p o r t any number c f f i l e s . A sample o f the data management window i s shown i n F i g u r e 2. Data Resource F i l e s A l l setup data and r e s u l t s are s t o r e d i n Data Resource F i l e s r a t h e r than standard s e q u e n t i a l o r random access f i l e s . T h i s has turned out t o be a key f e a t u r e c o n t r i b u t i n g t o a f l e x i b l e and low maintenance system. These are ASCII f i l e s which can be typed t o the screen, p r i n t e d , o r e d i t e d with a word processor. They c o n t a i n information organized by v a r i a b l e name, value, and u n i t s . The f o l l o w i n g i s an example o f a data resource file:

Comment: T h i s i s a sample data resource [Student]Joe Doe}] [Age j20]yrs] [Weight j150 j l b s ] [SSNJ123-45-6789j] Phy Ed exam s c o r e s : [PrelimJ78J] [Midterm]84j]

file

[Final]88j]

Provder; Computer Applications in Applied Polymer Science II ACS Symposium Series; American Chemical Society: Washington, DC, 1989.

COMPUTER APPLICATIONS IN APPLIED POLYMER SCIENCE II

Instrument

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Elexor Data Logger

A/D Unit

RS-232 Port Cartridge Port

Atari 1040 ST Figure 1. A t a r i ST/MARS data a c q u i s i t i o n

strategies.

Index Go t o idex L i s t i n g ; D:\THERMflL\DSC\ Polyner: Polyner: Polyner: Polyner:

Sanple Sanple Sanple Sanple

12456 12457 12453 12483

iee c

24/Jan/88 24/Jan/88 Z4/Jan/88 25/Jan/88 25/Jan/88 25/Jan/88 28/Jan/88 28/Jan/88 28/Jan/88 B8/Jan/88

45 55 13 31 09:09 10:33 10:38 82:87 82:22 83:83 89:88 18:23 18:38 89:87

filBN; 128 C flIBN; 140 C flIBN; 180 C filBN; 188 C; Run 2 B&K BB/CC 188 C: 1.6Run HS 3 HR »i BB/CC 1.6 HS HR «2 ~W BB/CC 1.6 HS HR 83 R2576 BC/CC 2.1-2.1 HS HR R2576 BC/CC 2.1-2.1 HS HR R2576 BC/CC 2.1-2.1 HS HR 63465 BC/DD 5.7 HM 81 G3466; BC/DD 5.7 HM 81 63467; BC/DD 5.7 HM 81 63467; BC/DD 5.7 HM 82

83 CO 68 83 CO 90 83 CO 120

Figure 2. MARS data management

window.

Provder; Computer Applications in Applied Polymer Science II ACS Symposium Series; American Chemical Society: Washington, DC, 1989.

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In the small preceeding example i t can be seen t h a t each data s e t c o n s i s t s of three f i e l d s enclosed by square brackets. The f i r s t f i e l d i s the v a r i a b l e name, the second i s the value f o r t h a t v a r i a b l e , and the t h i r d i s an o p t i o n a l u n i t s f i e l d . A l l f i e l d s a r e read as s t r i n g v a r i a b l e s and the value f i e l d i s changed t o a numeric v a r i a b l e when necessary. The order i n which the data s e t s appear i s not important, nor i s t h e i r p o s i t i o n i n the f i l e . Any t e x t which not w i t h i n the [|]] d e l i n e a t o r s i s t r e a t e d as a comment. Data Resource F i l e s allow the user t o access a l l p e r t i n e n t data as needed, reducing the need f o r programmer support o r hard code t o access s p e c i a l i z e d v a r i a b l e s . The data storage format i s very user f r i e n d l y i n t h a t i f a user wishes t o make changes, he can comment f i e l d s as d e s i r e d and does not need t o worry about a formatted s e q u e n t i a l f i l e s t r u c t u r e . The MARS program access resource f i l e data by means o f general f u n c t i o n s which allow the program t o load the necessary resource f i l e i n t o memory, search f o r v a r i a b l e s , e d i t v a r i a b l e s , and re-save the f i l e t o d i s k . Any number of resource f i l e s can be loaded i n t o memory at once. Even q u i t e l a r g e resource f i l e s are loaded r a p i d l y i n t o memory s i n c e the data i s packed and no assignments are made a t t h a t time. The search and r e p l a c e f u n c t i o n s are a l s o so f a s t t h a t data access time i s never p e r c e p t i b l e . The f l e x i b i l i t y o f data dynamic storage so t h a t names and values d u r i n g i n the I d e n t i f y s e c t i o n l a t e r access data under

resource f i l e s a l s o f a c i l i t a t e the user can generate v a r i a b l e program o p e r a t i o n . T h i s i s done i n which the user can save and improvised names.

The only data not s t o r e d as Data Resource F i l e s i s raw numerical data f o r curves. T h i s i s s t o r e d i n b i n a r y t o conserve d i s k space and speed access but i s a c c e s s i b l e v i a e d i t i n g and a s c i i conversion o p t i o n s . Data P l o t t i n g Up t o s i x data f i l e s can be p l o t t e d on a s i n g l e a x i s o r one f i l e on each of three axes. To p l o t the user simply s e l e c t s the f i l e o r f i l e s o f i n t e r e s t from the index screen and c l i c k s on the p l o t o p t i o n . I f more than one type o f curve i s a v a i l a b l e , the user i s provided with a s e l e c t o r box t o a s s i g n curves t o axes. F i g u r e 3 shows a sample o f the p l o t window.

Provder; Computer Applications in Applied Polymer Science II ACS Symposium Series; American Chemical Society: Washington, DC, 1989.

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Once p l o t t e d , a new menu bar appears with p l o t o p t i o n s . The p l o t can be d i s p l a y e d as p o i n t s , connected, o r as a bar c h a r t . The data can be presented on l i n e a r o r l o g axes, with o r without g r i d . Text can be placed on the d i s p l a y i n a v a r i e t y o f s i z e s and types. L i n e s o r arrows can be drawn o r areas f i l l e d . The user can e d i t a l l a x i s l a b e l s and t i t l e s i f d e s i r e d . R e - s c a l i n g i s accomplished by means of the s h r i n k and zoom options o r by e n t e r i n g exact s c a l e l i m i t s . M u l t i p l e curves can be annotated with keyed symbols. P l o t coordinates are d i s p l a y e d i n r e a l time as the operator moves the mouse over the p l o t . F i g u r e 4 i s a snapshot of the zoom o p e r a t i o n . The mouse i s being used t o 'grab' the area o f the curve t o zoom on. The p l o t screen can be sent t o a dot matrix o r l a s e r p r i n t e r f o r a permanent hard copy. Graphics can a l s o be exported t o most commercial graphics o r p u b l i s h i n g programs f o r enhancement o r p a s t i n g i n t o t e x t .

Data Analysis There are two ways i n which data can be analyzed u s i n g the MARS system. The f i r s t i s through use of the general data a n a l y s i s t o o l s which are p a r t o f the standard MARS s h e l l . The second i s by means o f s p e c i a l i z e d data a n a l y s i s programming which can be invoked by the MARS shell. For many a p p l i c a t i o n s , no s p e c i a l i z e d a n a l y s i s programming i s r e q u i r e d s i n c e the general a n a l y s i s f u n c t i o n s provide a l l the c a p a b i l i t y t h a t i s needed. The graphic Toolbox allows the user t o l o c a t e any p o i n t on a data p l o t using the mouse. The l e t s him draw working guide l i n e s on the p l o t . E n t i r e axes of data can be analyzed by means o f the Transform f u n c t i o n . The I d e n t i f y o p t i o n allows the user t o s t o r e p o i n t s , displacements, o r areas f o r l a t e r r e p o r t i n g . M u l t i p l e curves can be averaged and d i s p l a y e d with confidence bars f o r s t a t i s t i c a l v e r i f i c a t i o n . Using the Toolbox, Transform, and I d e n t i f y f u n c t i o n s , the a n a l y s t can perform many general analyses such as a Tg o f a DSC run o r the weight l o s s i n a TGA run. For i n s t a n c e , t o i d e n t i f y a TGA weight l o s s the operator c o u l d draw two guide l i n e s on the screen, use the I d e n t i f y f u n c t i o n t o measure the displacement, and the r e p o r t generator t o output the displacement and u n i t s . For s p e c i a l i z e d data a n a l y s i s such as DMA mechanical p r o p e r t i e s o r DSC r e a c t i o n k i n e t i c s , only the bare bones a n a l y s i s code need be w r i t t e n and i n t e r f a c e d t o MARS. A l l of the general MARS f u n c t i o n s can then be used t o f u r t h e r r e p o r t o r analyze t h a t data.

Provder; Computer Applications in Applied Polymer Science II ACS Symposium Series; American Chemical Society: Washington, DC, 1989.

2. GILL

Data Management, Analysis, and Reporting Alternatives

Downloaded by TUFTS UNIV on March 16, 2018 | https://pubs.acs.org Publication Date: August 29, 1989 | doi: 10.1021/bk-1989-0404.ch002

MARS

Style

Toolbox

88.8

98.8

Exit

Report

118

128

138

TEMPERATURE (C) Figure 3. MARS data p l o t t i n g window.

ZOOM: C l i c k SAM JOB

house a t s t a r t

and h o l d down w h i l e waking r u b b e r box.

ID: Magne P o l y n e r : S a n p l e 12456 ID: THERMALSDSCS888188B9.87R

68.8

78

188

118

128

TEMPERATURE (C) Figure 4. Zoom operation using mouse.

Provder; Computer Applications in Applied Polymer Science II ACS Symposium Series; American Chemical Society: Washington, DC, 1989.

17

18

COMPUTER APPLICATIONS IN APPLIED POLYMER SCIENCE II

Downloaded by TUFTS UNIV on March 16, 2018 | https://pubs.acs.org Publication Date: August 29, 1989 | doi: 10.1021/bk-1989-0404.ch002

Transform

Utility

The transform o p t i o n i s s e l e c t e d from the p l o t menu b a r . I t d i s p l a y s a box which allows the user t o s e l e c t an o p e r a t i o n t o be performed on an e n t i r e a x i s o f data. These can be any of three general types. The f i r s t are a l g e b r a i c s e r i e s of operations c a l l e d " s c r i p t s " . The second are u n i t t r a n s f o r m a t i o n s . The t h i r d are higher operations such as i n t e g r a t i o n o r F o u r i e r Transform. The user i s able t o customize the transform setup resource f i l e t o i n c l u d e as many custom s c r i p t s o r u n i t transforms as d e s i r e d f o r a p a r t i c u l a r a p p l i c a t i o n . In a d d i t i o n , the user can improvise operations on the f l y . If the a n a l y s t decides t o t r y p l o t t i n g the data as a f u n c t i o n of a r e c i p r o c a l l o g , he takes the l o g and then r e c i p r o c a l of the x - a x i s . I f he decides t o make t h i s a r e g u l a r o p t i o n , he can enter i t i n the transform setup l i s t under any name d e s i r e d . Next time the transform o p t i o n i s c a l l e d he w i l l be able t o s e l e c t t h a t o p e r a t i o n by choosing i t from t h e l i s t under the name saved under. By means o f the transform u t i l i t y , the user i s able t o perform a g r e a t number o f analyses without programmer support. The user i s a l s o able t o d i s p l a y data i n whichever u n i t s are a p p r o p r i a t e without programmer intervention.

iqentifY

vUUty

The i d e n t i f y u t i l i t y provides general a n a l y s i s c a p a b i l i t y by a l l o w i n g the user t o l o c a t e and information about the g r a p h i c a l data curve. Using the mouse, the a n a l y s t can l o c a t e a p o i n t on the p l o t , measure a displacement along an x o r y - a x i s , o r c a l c u l a t e the area under a p o r t i o n o f the curve. T h i s i n f o r m a t i o n i s saved under any name d e s i r e d by the user. I t i s t h e r e a f t e r a c c e s s i b l e through the r e p o r t generator. I f the user f r e q u e n t l y saves data, the v a r i a b l e names can be permanently s t o r e d and accessed from the i d e n t i f y setup data resource f i l e . Data Reporting A generator i s used f o r a l l r e p o r t i n g . Since s e t up and r e s u l t i n f o r m a t i o n i s s t o r e d i n a Resource F i l e by name, the r e p o r t generator can scan t h i s f i l e and i n s e r t the values wherever the name appears i n the user's template

Provder; Computer Applications in Applied Polymer Science II ACS Symposium Series; American Chemical Society: Washington, DC, 1989.

2. GILL

Data Management, Analysis, and Reporting Alternatives

f i l e . A template f i l e can be generated with the user's f a v o r i t e word processor entered from outside o r w i t h i n the MARS s h e l l . T h i s gives the user both the f l e x i b i l i t y and r e s p o n s i b i l i t y f o r c r e a t i n g h i s own r e p o r t s . The f o l l o w i n g i s a short example o f the r e p o r t i n g process:

Downloaded by TUFTS UNIV on March 16, 2018 | https://pubs.acs.org Publication Date: August 29, 1989 | doi: 10.1021/bk-1989-0404.ch002

Sample data resource

file

Sample r e p o r t template

[Student|Joe Doe!] [ A g e j l 2 ] y r s ] [Wt 143]lbs] [SSNj123-45-6789j]

The p u p i l , [ ] Midterm: [> ] Final: [> ]

Phy Ed exam scores: [Prelim!78]1 [Midterm]84j] [Final]88]]

y i e l d s the f o l l o w i n g r e p o r t when merged: The p u p i l , Joe Doe age 12 , 143 l b s r e c e i v e d the f o l l o w i n g scores on h i s P h y s i c a l Education T e s t s : Pretest: 78 Midterm: 84 Final: 88

A few format s p e c i f i e r s are shown i n the example. A ">" means the v a r i a b l e w i l l be r i g h t j u s t i f i e d i n the f i e l d , a "