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A.C.Hannon Interfere and Merge in Excel

page 1

INTERFERE and MERGE -

using Microsoft Excel to choose parameters for

LAD data

Alex C. Hannon

ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX, UK.

Abstract

The ATLAS suite enables a user to correct and reduce neutron diffraction data for a

non-crystalline sample obtained on the LAD diffractometer. In the ATLAS suite the

program INTERFERE is used to re-normalise the data and subtract the self

scattering, and then the program MERGE is used to combine the data from

different angles to produce a single merged result. In practice a large number of

iterations of the two programs is required in order to choose suitable parameters to

give an acceptable result. An alternative method for choosing the parameters,

based upon Microsoft Excel, is described here. When using this method, the

parameters feed automatically into the calculation so that their effect is immediately

apparent.

1. Introduction

When using the ATLAS suite [1,2] to analyse LAD [3] data, a large number of iterations may be

needed to satisfactorily complete the INTERFERE and MERGE processes. When performing these

iterations, the effect of the choice made for a particular parameter may not be immediately apparent.

This document describes an alternative method for choosing the parameters, based upon Microsoft

Excel. When using this method, if a parameter is changed then the new value is automatically fed into

the calculation without having to re-run any programs, and its effect is seen straight away. The method

may also be useful as a ‘tutorial’ to show the effects of the various parameters.

2. INTERFERE and MERGE in the ATLAS suite

It is assumed here that the ATLAS suite has been used to produce a .DCS file which contains

the corrected total scattering

I(Q) for the usual 14 LAD detector groups. It is also assumed that the

ATLAS suite has been used to calculate a .SLF file which contains the self scattering

(Q) for each

detector group. The INTERFERE process involves subtracting the self scattering from the total

scattering for each group, to yield the distinct scattering

() () ()

iQ IQ I Q

iiii

=−

, (1)

1 2 3 4 5 6 7 8 9

Inhaltsverzeichnis

Seite 1 - LAD data

A.C.Hannon Interfere and Merge in Excelpage 1INTERFERE and MERGE -using Microsoft Excel to choose parameters forLAD dataAlex C. HannonISIS Facility, R

Seite 2

A.C.Hannon Interfere and Merge in Excelpage 2where ()iQi, ()IQi and ()IQiS are respectively the distinct, total and self scattering for the ithdetecto

Seite 3

A.C.Hannon Interfere and Merge in Excelpage 34. The contents of the Excel workbookOnce the data are in the workbook, it can be used to choose optimum

Seite 4

A.C.Hannon Interfere and Merge in Excelpage 4convenience, but note that the values for these parameters cannot be set on this worksheet. Figure 3shows

Seite 5 - 7. Additional points

A.C.Hannon Interfere and Merge in Excelpage 5by putting them into files named .ALF, .LIN and .LIM respectively. The appendix shows typicalexamples of

Seite 6

A.C.Hannon Interfere and Merge in Excelpage 6AcknowledgementThanks are due to Norimasa Umesaki for an invitation to visit Osaka National ResearchInsti

Seite 7

A.C.Hannon Interfere and Merge in Excelpage 7Appendix - example ATLAS Parameter FilesThis appendix shows typical example .ALF, .LIN and .LIM parameter

Seite 8 - Q are given for

A.C.Hannon Interfere and Merge in Excelpage 8LAD12345.LIM1410203 1 0.32 4.184 1 0.32 3.35 1 1.74 8.886 1 1.42 8.747 1 1.38 16.708 1 3.88 16.749 1 3.88

Seite 9

A.C.Hannon Interfere and Merge in Excelpage 9Figure Captions1. The SLF worksheet from the workbook for a tellurite glass with 10 mol% K2O [5].2. The w