XPS峰值拟合软件功能演进与优化历程.pdfVIP

XPSPeakFittingProgramforWIN95/98

XPSPEAKVersion4.1

Introduction

Ihadspent1000hoursonXPSpeakfittingwhenIwasa

graduatestudent.Duringthattime,Ihavedreamedofmanyfeatures

intheXPSpeakfittingsoftwarethatcouldhelptoobtainmore

informationfromtheXPSpeaksandreducemyprocessingtime.In

1994,IwroteaprogramthatconvertstheKratosXPSspectralfito

ASCIIdata.Oncethisprogramwasfinished,Ifoundthatthe

programcouldbeeasilyconvertedtoapeakfittingprogram.ThenI

addedthedreamedfeaturesintotheprogram,e.g.,aterwayto

locateapointatanoisebaselinefortheShirleybackground

calculations,combinethetwopeaksof2p3/2and2p1/2,fittingdifferent

XPSregionsatthesametime.

AfterthefirstversionandVersion2.0,manypeoplehave

emailedmeandgavemealotofsuggestions.Ialsofoundadditional

featuresthatIcanputintotheprogram.ThemajorchangeinVersion

3.0istheadditionofNewton`smethodforoptimization.Ifoundthat

Newton`smethodcangreatlyreducetheoptimizationtimefor

multipleregionpeakfitting.ForVersion3.1,Ihaveremovedallthe

run-timeerrorsthatreportedtome.AShirley+Linearbackground

wasadded.Thecopytoclipboardfunctionwasaddedasrequested

byauser.Someotherminorgraphicalfeatureswereadded.In

Version4.0,theasymmetricalpeakfunction,threeadditionalfile

formatsforimportandafewminoradjustmentswereadded.

However,theadditionofasymmetricalpeakfunctionactually

requiresmetochangethepeakfunctionfromtheGaussian-Lorentzian

productfunctiontotheGaussian-Lorentziansum