IUPAC Sub-committee Structure and Properties of Commercial Polymers

Project 2003-009-1-400 Data exchange format 43rd Research Meeting @ Bayer, Leverkusen January 23rd to 25th, 2006

Erik Wassner BASF Aktiengesellschaft Polymer Physics GKP/R [email protected]

Project 2003-009-1-400

Objective

Project-Title: Recommendations for data presentation applicable to mechanical and rheological measurements of polymers. Aim: The objective is to simplify the exchange and presentation of data from mechanical and rheological measurements. A document with broadly accepted recommendation based on ISO and DIN standards will be developed and published in cooperation with instrument manufacturers. The recommendations will be implemented into the software of the participating manufacturers. Erik Wassner

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Project 2003-009-1-400

Proposal at Zürich meeting 2005: Use XML format „

Idea: Use XML eXtensible Markup Language as easily adaptable, internationally accepted text-based format.

„

XML was developed by an Working Group formed under the auspices of the World Wide Web Consortium (W3C) in 1996: real standard

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“XML is fast becoming the standard for data interchange on the Web.”

„

XML has some essential benefits: It is system-independent, software independent and proven with HTML on the Web.

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The format can easily be extended by introducing new elements without making old data files invalid !

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(Free) software to create, edit and process XML Files is available.

„

XML format included in MS Office 2003, WordPerfect Office, OpenOfficeOrg, … (unfortunately not directly usable in older versions)

Erik Wassner

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Project 2003-009-1-400

Two ways to store information

Dataset

Shear Rate

Viscosity

1

4000

10

3000

100

2000

Tables (column/row-based structure)

Point

Point

Point

ShearRate 1

ShearRate 10

ShearRate 100

Viscosity 4000

Viscosity 3000

Viscosity 2000

Tree-like structure „Probably requires more disk space !“

Erik Wassner

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Project 2003-009-1-400

Two ways to find information: What is the viscosity of the 2. Data point ? Column/row-based structure answer = Row(3) / Column(2)

Inserting a new column ? Row(3)/Column(3) You must know this !

Tree-like structure answer = //Point[2] / Viscosity

No changes !

In the second case you don‘t care where the information is stored, you only specify what you‘re looking for ! Erik Wassner

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Project 2003-009-1-400

XML – File Types

Schema Definition File (XSD-File)

„ Definition of elements: z Position within tree-like structure z Data type z optional/mandatory z Number of occurence

Data File (XML-File)

„ Contains z data according to defined tree-like structure z reference to schema definition file „ Can be validated against schema definition, i.e. is file content OK ?

Output of our project Erik Wassner

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Project 2003-009-1-400

XSD Schema Definition: e.g. DMA-Datatype

DMA



mandatory



Time



Temperature AngularFrequency StorageModulus



LossModulus



optional

Viscosity LossFactor

Floating number with double precision Erik Wassner

PhaseAngle 7

Project 2003-009-1-400

XML Data File: e.g. DMA-Datasection begin of data section 10 190 5.9314 115250 883010 11 190 10.5 214150 1486700 12 190 18.8 445420 2487500 end of data section Erik Wassner

1. Data point

2. Data point

3. Data point

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Project 2003-009-1-400

Use of XML in MS Excel Macros „ XML Concept also usable in older Office versions (before Office 2003) by macros „ Loading of data file into Excel-Spreadsheet by Visual Basic Script: M Set xmlDoc = New MSXML2.DOMDocument30 xmlDoc.validateOnParse = True xmlDoc.Load(“IUPAC_DMTA1.xml”) Set oNode = xmlDoc.selectSingleNode(“//Data/DMA[2]/LossModulus”) Cells(4, 3) = oNode.Text M

„ Easy control if file content is correct by “validateOnParse = True” „ Direct access to logical elements by specifying position within tree-like data structure: //Data/DMA[2]/LossModulus „ No specification of column and row required, i.e. exact position of this element in the file does not matter´(comparable to the file system of a computer)

Erik Wassner

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Project 2003-009-1-400

MS Excel File to work with XML-Files Source

Data Laboratory Date Operator

BASF AG Ludwigshafen, GKP/R 20.11.2005 Erik

Name Material Type Preparation Supplier Comment

Lupolen 3020 D Polyethylen Granules Compression Molding BASELL no

t [s]

Sample Load XML

Save XML

Equipment (DMA) Name Manufacturer LabClimate Standard Deformation Atmosphere Geometry

Rheo007 Company 08/15 23°C / 50% r.h. DIN EN ISO 6721-11 Torsion N2 PPGeom Re cta ngula r

PPGeom Plate-Plate

CPGeom Cone-Plate

CCGeom Conc.Cyl.

Erik Wassner

H W Gap D Gap

mm mm mm 25 mm 1 mm

R Angle Gap Ri Ra H

mm ° mm mm mm mm

10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41

T [°C] 190 190 190 190 190 190 190 190 190 190 190 190 190 190 190 190 190 190 190 190 190 190 190 190 190 190 190 190 190 190 190 190

ω [rad/s] 5.9314 10.5 18.8 33.4 53.8 56.7 59.3 61.7 74 95.7 100.8 105.5 109.7 128.9 131.5 170.2 179.3 187.6 195.1 229.2 233.9 302.7 318.8 333.5 346.9 407.5 415.8 538.3 567 593.1 616.9 724.6

G' [Pa] 1.15E+05 2.14E+05 445420 928100 1.54E+06 1.69E+06 1.87E+06 1.73E+06 2.44E+06 3.10E+06 3.44E+06 3.58E+06 3.45E+06 5.30E+06 4.72E+06 5.86E+06 6.50E+06 6.54E+06 6.45E+06 9.22E+06 8.52E+06 1.04E+07 1.15E+07 1.13E+07 1.13E+07 1.54E+07 1.45E+07 1.75E+07 1.92E+07 1.87E+07 1.89E+07 2.46E+07

G'' [Pa] 8.83E+05 1.49E+06 2.49E+06 4.08E+06 6.21E+06 6.85E+06 6.52E+06 6.60E+06 8.33E+06 9.76E+06 1.07E+07 1.01E+07 1.03E+07 1.37E+07 1.28E+07 1.48E+07 1.62E+07 1.53E+07 1.57E+07 1.99E+07 1.91E+07 2.19E+07 2.36E+07 2.25E+07 2.31E+07 2.84E+07 2.75E+07 3.13E+07 3.35E+07 3.21E+07 3.30E+07 3.95E+07 10

Project 2003-009-1-400

Milestones 1.

Prepare document with recommendations and best practice examples based on accepted standards (ISO, DIN)

09/2003

2.

Invitation and discussion with rheometer manufacturers

03/2004

30 companies invited to participate, also H.H. Winter (IRIS-platform) and µPP group (numerical toolbox) integrated

3.

Introduce data exchange format in prototype software for internal use and evaluation in Working Party

03/2005

Excel-File to work with XML Files available from Erik Wassner

4.

Implement recommendations in commercial software of participating manufacturers

09/2005

in general companies are interested but not able to make short time changes Göttfert & Physica are already implementing XML into their software, waiting for final recommendations

5.

Publication of document with recommendation in agreement with manufacturers

Erik Wassner

03/2006 ?

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Project 2003-009-1-400

Structure of IUPAC-Dataset

How to read the following graphs: Sequence of different elements

Selection/switch between different options or elements (only one can be selected) mandatory element

optional element Erik Wassner

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Project 2003-009-1-400

Structure of IUPAC-Dataset Root Element A dataset contains 4 sections with different information: 1. Everything about the source of the dataset (where/when/who) 2. Everything about the sample which was measured 3. Which equipment and test setup was used 4. Section containing the measurement data Erik Wassner

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Project 2003-009-1-400

Structure of IUPAC-Dataset Source of data information mandatory elements Where ? When ? (date of measurement) Who ? optional element

What else is important to know ?

Erik Wassner

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Project 2003-009-1-400

Structure of IUPAC-Dataset Sample information So far this is the only mandatory information !

Anything more to know ? Erik Wassner

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Project 2003-009-1-400

Structure of IUPAC-Dataset General Equipment information

Selection between different methods Erik Wassner

Outlook: in order to demonstrate how concept can be extended to other methods 16

Project 2003-009-1-400

Structure of IUPAC-Dataset Specification of DMA Mandatory to know, which modulus G/E/K is measured

Should all this information be stored ? If yes, values can be used for further calculations ! enter non-standard geometries as simple text Erik Wassner

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Project 2003-009-1-400

Structure of IUPAC-Dataset Specification of Capillary Rheometer

Multiple capillaries can be specified due to some multi-barrel rheometers Erik Wassner

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Project 2003-009-1-400

Structure of IUPAC-Dataset Data section Unlimited number of data points

Only one data type possible !

Erik Wassner

Outlook: in order to demonstrate how concept can be extended to other methods 19

Project 2003-009-1-400

Structure of IUPAC-Dataset Data section: DMA mandatory to assess thermal stability

All mandatory in order to cover time, temperature and frequency sweeps

Can be calculated from other information ! should this be mandatory ?

Erik Wassner

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Project 2003-009-1-400

Structure of IUPAC-Dataset Data section: Capillary Viscosimetry mandatory to assess thermal stability

apparent values

corrected values

Erik Wassner

Some multiple die rheometers can measure this directly

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Project 2003-009-1-400

Further aspects „ Units have to be fixed: use SI

„ Further benefit: loading into Excel independent of regional settings (point or comma as delimitter) „ Compare file length of XML with Excel-File !

Erik Wassner

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