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XPS分峰软件介绍

XPS分峰软件介绍XPS（X-ray photoelectron spectroscopy，X射线光电子能谱）是一种常用的表面分析技术，广泛应用于材料、化学、能源等领域。

XPS测得的数据可以提供材料表面元素的化学状态、化学键、表面组分和化学计量比等信息。

而XPS分峰软件是用于处理和分析XPS谱图的工具，可以帮助研究人员更准确、更高效地进行数据处理和谱峰拟合。

下面将介绍几种常用的XPS分峰软件：1. CasaXPS：CasaXPS是一款功能强大的XPS数据分析软件，可用于XPS、AES（Auger电子能谱）和SIMS（二次离子质谱）数据的处理。

它提供了直观的用户界面和丰富的数据处理和分析功能，包括谱峰拟合、背景拟合、化学状态分析等。

CasaXPS还支持数据的导入导出和多种文件格式的处理，以及数据的可视化和报告生成。

2. MultiPak：MultiPak是由Thermo Fisher Scientific开发的一款XPS数据处理软件，可用于处理和分析几乎所有商业XPS仪器生成的数据。

它具有直观的用户界面和多种功能，包括峰拟合、背景拟合、能级校正、峰面积计算等。

MultiPak还提供了丰富的数据导出选项和数据可视化功能，利于数据的解释和表达。

3. Spectrum（XPS Peak Fitting Software）：Spectrum是一款XPS 分峰软件，专门用于谱峰的拟合和分析。

它提供了多种谱峰拟合算法和模型，包括高斯峰拟合、Lorentzian峰拟合、Voigt峰拟合等，可根据不同的问题选择适合的拟合算法和模型。

Spectrum还支持数据的导入导出和多种数据格式的处理，以及谱图的可视化和报告生成。

4. Avantage：Avantage是由Lablicate开发的一款多功能XPS数据分析软件，可用于数据的处理、谱峰拟合和数据解释。

它具有直观的用户界面和多种数据处理功能，包括背景拟合、谱峰识别、峰面积计算等。

xps分峰处理

xps分峰处理【原创实用版】目录1.XPS 分峰处理的概述2.XPS 分峰处理的原理3.XPS 分峰处理的步骤4.XPS 分峰处理的应用实例5.XPS 分峰处理的优点和局限性正文一、XPS 分峰处理的概述XPS（X-ray Photoelectron Spectroscopy，X 射线光电子能谱）分峰处理是一种对 XPS 数据进行分析的方法，主要用于测量材料表面元素的种类和化学状态。

在实际应用中，样品表面的成分复杂多样，需要通过分峰处理来解析各种元素的信号，从而得到准确的表面成分信息。

二、XPS 分峰处理的原理XPS 分峰处理基于 XPS 数据的特点，通过对数据进行多次平滑、拟合和去趋势处理，从而将原始数据中的各个元素信号分离出来。

分峰处理的核心思想是利用不同元素的能谱形状和强度差异，通过一系列算法将这些差异放大，以便于识别和分离各个元素的信号。

三、XPS 分峰处理的步骤1.数据预处理：对原始 XPS 数据进行基线校正、噪声去除和平滑处理，以提高数据质量。

2.能谱分解：根据样品中元素的种类和能量范围，选择合适的分峰方法对数据进行分解。

常见的分峰方法有峰拟合、峰识别和自动基线校正等。

3.峰强度计算：对分解后的各个元素峰进行强度计算，以便于分析元素的相对含量和化学状态。

4.结果分析：根据分峰处理后的结果，分析样品表面的元素种类、化学状态和分布情况，为材料表面研究提供依据。

四、XPS 分峰处理的应用实例XPS 分峰处理广泛应用于各种材料表面的分析，如金属、氧化物、半导体和聚合物等。

以下是一个具体的应用实例：某金属材料表面需要分析其元素种类和化学状态，采用 XPS 分峰处理技术对表面进行分析。

首先对原始 XPS 数据进行预处理，然后利用分峰方法将数据中的元素信号分离出来。

最后，根据分峰处理后的结果，分析表面元素的种类、化学状态和分布情况，为材料表面研究提供依据。

五、XPS 分峰处理的优点和局限性优点：1.高分辨率：可以准确测量样品表面各种元素的种类和化学状态。

casaxps分峰

casaxps分峰在表面分析技术中，casaxps是一种常用的分峰软件。

casaxps 致力于从X射线光电子能谱（XPS）数据中分离出不同元素的XPS峰，并且提供了一系列工具来定量分析元素的含量、化学状态和表面成分的变化。

通过使用casaxps，研究人员可以更好地理解材料的表面化学性质，并揭示材料在不同环境和处理条件下的变化。

casaxps的分峰功能是通过拟合XPS谱线得到的。

XPS谱线是由不同元素的电子能级转换引起的，每个元素都具有特定的能级和能量。

casaxps会拟合实验数据中的峰形状和背景，然后使用已知的元素能级和能量来匹配和分离峰。

这种拟合过程不仅可以提供元素的定性分析，还可以计算出元素的定量含量。

casaxps还提供了多种工具和功能来优化分峰结果。

例如，它可以根据数据的背景进行高斯拟合，消除背景噪音对分峰的影响。

此外，casaxps还可以对多个峰进行同步拟合，以提高分峰的准确性和可靠性。

在拟合过程中，用户还可以手动调整峰的位置、形状和宽度，以进一步提高拟合结果的精确性。

除了分峰功能，casaxps还提供了其他分析工具来研究表面化学性质。

例如，它可以计算元素的化学状态比例，以了解元素在不同化学环境下的状态变化。

此外，casaxps还可以进行深度分析，即通过在不同深度进行XPS测量，了解材料表面和内部的成分分布。

综上所述，casaxps是一种强大的分峰软件，可用于从XPS数据中分离出不同元素的XPS峰，并提供丰富的工具和功能来定量分析元素的含量、化学状态和表面成分的变化。

它为研究人员提供了深入研究材料表面化学性质的能力，并在材料科学、表面化学和催化等领域具有广泛的应用前景。

【做计算找华算】【干货】XPS Peak软件拟合教程,仅需7步!

XPS干货丨XPS Peak软件拟合教程，仅需7步！1.XPS Peak41中导入数据打开xps peak 41分峰软件,在XPS Peak Fit窗口中,从Data菜单中选择Import (ASCII),即可将转换好的txt文本导入,出现谱线2.扣背底在打开的Region 1窗口中，点击 Backgrond，选择Boundary的默认值，即不改变High BE和Low BE的位置，Type一般选择Shirley类型扣背底3.加峰选择Add Peak，选择合适的Peak Type(如s,p,d,f),在Position处选择希望的峰位，需固定时点fix前的小方框,同时还可选半峰宽（FWHM）、峰面积等。

各项中和的constaints可用来固定此峰与另一峰的关系。

如W4f中同一价态的W4f7/2W4f的峰位间距可固定为2.15eV，峰面积比可固定为4:3等，对于% 5/2Lorentzian-Gaussian选项中的fix先去掉对勾，点击Accept完成对该峰的设置。

点Delete Peak可去掉此峰。

再选择Add Peak可以增加新的峰，如此重复。

注意：% Lorentzian-Gaussian值最后固定为20%左右。

加峰界面举例：对峰的限制constraints，峰1的峰位=峰0峰位+1.54.拟合选好所需拟合峰的个数及大致参数后，点XPS Peak Processing中的OptimiseAll进行拟合，观察拟合后总峰与原始峰的重合情况，如不好，可多次点Optimise All合适图谱5.参数查看拟合完成后，分别点XPS Peak Processing窗口总的Region Peaks下方的0、1、2等，可查看每个峰的参数，此时XPS峰中变红的曲线为被选中的峰。

如对拟合结果不满意，可改变这些峰的参数，然后再点击Optimise All6.XPS存图点Save XPS可将谱图存为.xps格式的图，下回要打开时点Open XPS可以打开这副图，并可对图进行编辑7. XPS图的数据输出a.点击Data中的Export（spetrum），可将拟合好的数据存为.dat格式的ASCII 文件（该文件可用记事本打开），然后再Origin中导入该ASCII文件，可得到一个包含多列的数据表，这里需要注意的是每列的抬头名称出错（如.dat文件中的Raw Intensity分开到两列中作为两列的抬头，即Raw、Intensity），这时需要根据做出的图与.xps原始谱图比较，更改每列的名称，即可得到正确的谱图b.点击Data中的Export（Peak Parameters），即将各峰参数导出为.par格式的文件（也可用记事本打开），通过峰面积可计算某元素在不同峰位的化学态的含量比c.点击Data中的Export to clipboard，即将图和数据都复制到剪贴板上，打开文档（如Word），点粘贴，即把图和数据粘贴过去，不过该图很不清晰d.点击Data中的Print with peak parameters，即可打印带各峰参数的谱图峰拟合中的一些基本原则及参考资料1.元素结合能数据可参考/xps/selEnergyType.aspx2.谱峰的曲线拟合应考虑：合理的化学与物理意义；合理的半高宽（一般不大于2.7eV，氧化物的半高宽应大于单质的半高宽）；合理的L/G比（XPS Peak 41分峰软件中的% Lorentzian-Gaussian）为20%左右；对双峰还应考虑两个峰的合理间距、强度比等（详见下面的3，4项）。

XPS峰拟合软件ORIGIN完美拟合能谱数据方法

数据预处理
去噪
对原始数据进行平滑处理，去除随机噪声和背景干扰。
校正
对数据进行能量校正，确保结合能准确无误。
扣除背景
将样品背景扣除，突出样品表面的元素信息。
数据标准化
归一化
将数据归一化到相同范围内，便于比较不同样品之间的元素含量。
基线校正
对数据进行基线校正，消除基线漂移和异常值对数据的影响。
校准
结果与讨论
结果
通过Origin软件对能谱数据进行拟合处理，成功获得了高纯度单晶硅片表面氧化物的准确成分和含量。
讨论
Origin软件在处理XPS能谱数据时具有高效、准确的特点，能够为材料表面成分分析提供有力支持。
结论
结论
利用Origin软件对XPS能谱数据进行拟合处理，可以获得高纯度单晶硅片表面氧化物的准确成分和含量，为材料表面分析提供了有效的方法。
选择"Fit Report"。
在弹出的对话框中，可以看到拟合结果的详细信息，包括参数值、标准偏差和相关
系数等。
根据需要调整参数和函数类型，不断优化拟合结果，直到达到满意的精度和准确性。
05
实例分析
实验材料与方法
实验材料
采用高纯度单晶硅片作为实验材料，表面经过氧化处理。
实验方法
利用X射线光电子能谱仪（XPS）对单晶硅片表面进行测试，获取能谱数据。
功能强大
02
Origin提供了丰富的数据处理和图形绘制功能，支持多种数据
分析和可视化需求。
灵活定制
03
用户可以根据自己的需求灵活定制Origin的功能模块和界面，
提高工作效率。
软件优势
高效稳定

xps分峰处理

xps分峰处理
摘要：
1.什么是XPS分峰处理
2.XPS分峰处理的作用
3.XPS分峰处理的方法
4.XPS分峰处理的实例
5.XPS分峰处理的结果及分析
正文：
XPS（X-ray Photoelectron Spectroscopy，X射线光电子能谱）是一种表征材料表面化学组成和电子状态的分析技术。

在XPS分析中，通常会涉及到分峰处理，以便获取更多关于材料表面信息。

那么，什么是XPS分峰处理呢？
XPS分峰处理是指在XPS谱图中，将高能电子束入射到材料表面时所发生的俄歇电子、光电子和二次电子等信息进行分离和识别的过程。

这个过程可以帮助我们了解材料的化学组成、键结构、氧化态等表面特性。

因此，XPS分峰处理在材料研究、表面分析等领域具有重要作用。

XPS分峰处理的方法主要有以下几种：
1.能量过滤：通过设置不同能量范围，将不同类型的电子信号分开。

2.角度过滤：利用电子在材料表面的反弹特性，通过设置不同入射角度，实现电子信号的分离。

3.结合能量和角度过滤：综合运用能量和角度过滤方法，进一步提高分峰效果。

下面，我们通过一个实例来说明XPS分峰处理的具体应用。

在某次实验中，我们使用XPS对一种新型材料的表面进行了分析。

首先，对该材料的XPS谱图进行分峰处理，得到不同能量范围内的光电子峰、俄歇电子峰和二次电子峰。

然后，根据这些峰的形状、位置和强度等信息，我们可以推断出该材料的化学组成、键结构和氧化态等表面特性。

通过XPS分峰处理，我们可以得到更加详细的材料表面信息，从而为材料的研究和应用提供有力支持。

XPS 分峰软件使用说明-中文版

实验条件：样品用VG Scientific ESCALab220i-XL型光电子能谱仪分析。

激发源为AlKαX射线，功率约300 W。

分析时的基础真空为3×10-9 mbar。

电子结合能用污染碳的C1s峰（284.6 eV）校正。

X-ray photoelectron spectroscopy data were obtained with an ESCALab220i-XL electron spectrometer from VG Scientific using 300W AlKα radiati on. The base pressure was about 3×10-9 mbar. The binding energies were referenced to the C1s line at 284.6 eV from adventitious carbon.XPS数据考盘后的处理数据步骤数据是.TXT文件，凡是可以打开TXT文件的软件都可以使用。

下面以origin5.0为例：1.open文件，可以看到一列数据，找到Region 1(一个Region 对应一张谱图)。

2.继续向下找到Kinetic Energy，其下面一个数据为动能起始值，即谱图左侧第一个数据。

用公式BE始=1486.6-KE始-ϕ换算成结合能起始值，ϕ是一个常数值，即荷电位移，每个样品有一个值在邮件正文中给出。

3.再下面一个数据是步长值,如0.05或0.1或1，每张谱图间有可能不一样。

4.继续向下8行,可以找到401或801这样的数，该数为通道数，即有401或801个数据点。

5.再下面的数据开始两个数据是脉冲，把它们舍去，接下来的401或801个数据都是Y轴数据，将它们copy到B(Y)。

6.X轴：点A(X)，再点右键，然后点set column values，出现一个对话框，在from中填1，在to中填401(通道数)，在col(A)中填BE始-0.05*(i-1)，最后点do it。

XPS分峰软件介绍资料

2. PTFE聚合物的表面改性
聚四氟乙烯（PTFE）超细颗粒具有优异的化学稳定性和机械性能，在机械、纺织、航空、电子等领域有广泛的应用。PTFE超细颗粒表面润湿性极差，难与其它材料结合，因此其应用受到一定限制，超细颗粒表面活化及接枝改性是拓展其应用领域的重要途径之一。
C1s分峰拟合谱
0.15mol/L钠萘络合物腐蚀液活化 6min后PTFE颗粒的 XPS谱图
8、数据输出：点“Options”的“Output Data Files”，则将拟合好的数据存
盘，然后在Origin中作出拟合后的图。
注意：需要将拟合峰分别加上baseline的值
§2.5 分峰软件的演示
分峰原则：同学们可能觉得分峰过程是很随意的，不科学，实际上数据是很严谨的。在分峰的时候有什么原则要遵守呢？分峰的时候必须查到相应的化合物的标准结合能，应该有一个整体范围，然后你在这个范围内，选一个可以解释你的实验现象的位置就行了。
分峰基本原理：
利用高斯函数（Gaussian函数）
请将系统时间改回1998年
Grams/32AI软件的分峰步骤
1、转换数据格式：将原始数据在红外光谱软件里打开，对原始谱图先进行基线校正和平滑处理，然后将原始数据格式转换成分峰软件所需格式
*.spc
2、打开GRAMS/32AI，引入数据：点File---open trace，引入所存数据，则出现相应的XPS谱图。
6、选峰和拟合：首先观察好峰形，确定峰的个数和峰的大致位置，用鼠标右键单击选峰的位置，然后点“Iterate” 里的“Run”，进行拟合，观察拟
合后总峰与原始峰的重合情况，如不好，可以多次点“Run”。
7、参数查看：拟合完成后，点“PK Parameters”，看每个峰的参数，通过峰面积可计算此元素在不同峰位的化学态的含量比

SCI实用-X光电子能谱(XPS)分峰方法

13、拟合、优化结合峰时需注意的要点
Peak Type 根据结果选择s或p等。
对于p，d，f轨道，谱线有分裂，分裂的峰之间有一定规则：
（ 1 ）对于 p3/2 、 p1/2 这种次能级的强度比是一定的， p3/2 ： p1/2=2 ： 1 ； d5/2：d3/2=3：2；f7/2：f5/2=4：3。
7、建立基线-1
技巧：为了更合适的分峰，
需要将其调节为较合适的
点击Background，结果如下图：范围。
这里有一点技巧，基线一般默认HighBE-to-LowBE为全长。
8、建立基线-2
此外，Backgound Type 一般默认为Shirley，不要修改。
Slope，调节其数值能够改变基线(黑色线条)的形状，会明显看到基线变化。
15、数据作图
在作图时，G和H两列可以删去，以A-F列作图即可。
将记事本打开的数据，复制，粘贴于Origin。
16、数据如图
Raw 即为 “ 原来未拟合的峰 ” ； Peak sum为“拟合的总峰”； Background 为 “ 拟合的基线 ” ； 284.8 eV和288.8 eV，即为拟合得到的两个峰；
可适当调节，使其呈现出弯曲形状，并与峰脚相切即可。
9、添加结合峰-1
点击
点击Add Peak，出现新对话框(圆角四边形处)。
主要调节三个参数： Position(峰位置) FWHM(半峰宽) Area(面积)
Fix能够将调节的参数固定。
10、添加结合峰-2
很显然，在处），因此我们用同样的方法添加第二个结合峰。
SCI实用-X射线光电子能谱 (XPS)分峰方法

【材料测试表征系列】XPS常用软件﹑数据分析﹑课件等资料大全（附下载）

【材料测试表征系列】XPS常用软件﹑数据分析﹑课件等资料大全（附下载）革鑫纳米您身边的纳米材料专家！材料测试表征系列3XPS常用软件﹑数据分析﹑课件等资料大全革鑫导读X射线光电子能谱分析(X-ray photoelectron spectroscopy, XPS)是用X射线去辐射样品，使原子或分子的内层电子或价电子受激发射出来。

被光子激发出来的电子称为光电子，可以测量光电子的能量，以光电子的动能为横坐标，相对强度(脉冲/s)为纵坐标可做出光电子能谱图，从而获得待测物组成。

它是最常用的材料测试表征手段之一。

本期【材料测试表征系列】针对XPS测试表征过程中可能遇到的问题，首先概括介绍了XPS的基本原理及应用，最后整理出了XPS常用软件﹑数据分析﹑课件等资料大全，希望能为读者提供一些有价值的信息。

（一）X光电子能谱分析的基本原理X光电子能谱分析的基本原理：一定能量的X光照射到样品表面，和待测物质发生作用，可以使待测物质原子中的电子脱离原子成为自由电子。

该过程可用下式表示:　hn=Ek+Eb+Er 其中:hn：X光子的能量； Ek：光电子的能量； Eb：电子的结合能； Er：原子的反冲能量。

其中Er很小，可以忽略。

对于固体样品，计算结合能的参考点不是选真空中的静止电子，而是选用费米能级，由内层电子跃迁到费米能级消耗的能量为结合能 Eb，由费米能级进入真空成为自由电子所需的能量为功函数Φ，剩余的能量成为自由电子的动能Ek，式(103)又可表示为： hn=Ek+Eb+Φ （10.4）Eb= hn- Ek-Φ （10.5）仪器材料的功函数Φ是一个定值，约为4eV，入射X光子能量已知，这样，如果测出电子的动能Ek，便可得到固体样品电子的结合能。

各种原子，分子的轨道电子结合能是一定的。

因此，通过对样品产生的光子能量的测定，就可以了解样品中元素的组成。

元素所处的化学环境不同，其结合能会有微小的差别，这种由化学环境不同引起的结合能的微小差别叫化学位移，由化学位移的大小可以确定元素所处的状态。

XPSPEAK 说明书

Using XPSPEAK Version 4.1 November 2000Contents Page Number XPS Peak Fitting Program for WIN95/98 XPSPEAK Version 4.1 (1)Program Installation (1)Introduction (1)First Version (1)Version 2.0 (1)Version 3.0 (1)Version 3.1 (2)Version 4.0 (2)Version 4.1 (2)Future Versions (2)General Information (from R. Kwok) (3)Using XPS Peak (3)Overview of Processing (3)Appearance (4)Opening Files (4)Opening a Kratos (*.des) text file (4)Opening Multiple Kratos (*.des) text files (5)Saving Files (6)Region Parameters (6)Loading Region Parameters (6)Saving Parameters (6)Available Backgrounds (6)Averaging (7)Shirley + Linear Background (7)Tougaard (8)Adding/Adjusting the Background (8)Adding/Adjusting Peaks (9)Peak Types: p, d and f (10)Peak Constraints (11)Peak Parameters (11)Peak Function (12)Region Shift (13)Optimisation (14)Print/Export (15)Export (15)Program Options (15)Compatibility (16)File I/O (16)Limitations (17)Cautions for Peak Fitting (17)Sample Files: (17)gaas.xps (17)Cu2p_bg.xps (18)Kratos.des (18)ASCII.prn (18)Other Files (18)XPS Peak Fitting Program for WIN95/98 XPSPEAKVersion 4.1Program InstallationXPS Peak is freeware. Please ask RCSMS lab staff for a copy of the zipped 3.3MB file, if you would like your own copyUnzip the XPSPEA4.ZIP file and run Setup.exe in Win 95 or Win 98.Note: I haven’t successfully installed XPSPEAK on Win 95 machines unless they have been running Windows 95c – CMH.IntroductionRaymond Kwok, the author of XPSPEAK had spent >1000 hours on XPS peak fitting when he was a graduate student. During that time, he dreamed of many features in the XPS peak fitting software that could help obtain more information from the XPS peaks and reduce processing time.Most of the information in this users guide has come directly from the readme.doc file, automatically installed with XPSPEAK4.1First VersionIn 1994, Dr Kwok wrote a program that converted the Kratos XPS spectral files to ASCII data. Once this program was finished, he found that the program could be easily converted to a peak fitting program. Then he added the dreamed features into the program, e.g.∙ A better way to locate a point at a noise baseline for the Shirley background calculations∙Combine the two peaks of 2p3/2 and 2p1/2∙Fit different XPS regions at the same timeVersion 2.0After the first version and Version 2.0, many people emailed Dr Kwok and gave additional suggestions. He also found other features that could be put into the program.Version 3.0The major change in Version 3.0 is the addition of Newton’s Method for optimisation∙Newton’s method can greatly reduce the optimisation time for multiple region peak fitting.Version 3.11. Removed all the run-time errors that were reported2. A Shirley + Linear background was added3. The Export to Clipboard function was added as requested by a user∙Some other minor graphical features were addedVersion 4.0Added:1. The asymmetrical peak function. See note below2. Three additional file formats for importing data∙ A few minor adjustmentsThe addition of the Asymmetrical Peak Function required the peak function to be changed from the Gaussian-Lorentzian product function to the Gaussian-Lorentzian sum function. Calculation of the asymmetrical function using the Gaussian-Lorentzian product function was too difficult to implement. The software of some instruments uses the sum function, while others use the product function, so both functions are available in XPSPEAK.See Peak Function, (Page 12) for details of how to set this up.Note:If the selection is the sum function, when the user opens a *.xps file that was optimised using the Gaussian-Lorentzian product function, you have to re-optimise the spectra using the Gaussian-Lorentzian sum function with a different %Gaussian-Lorentzian value.Version 4.1Version 4.1 has only two changes.1. In version 4.0, the printed characters were inverted, a problem that wasdue to Visual Basic. After about half year, a patch was received from Microsoft, and the problem was solved by simply recompiling the program2. The import of multiple region VAMAS file format was addedFuture VersionsThe author believes the program has some weakness in the background subtraction routines. Extensive literature examination will be required in order to revise them. Dr Kwok intends to do that for the next version.General Information (from R. Kwok)This version of the program was written in Visual Basic 6.0 and uses 32 bit processes. This is freeware. You may ask for the source program if you really want to. I hope this program will be useful for people without modern XPS software. I also hope that the new features in this program can be adopted by the XPS manufacturers in the later versions of their software.If you have any questions/suggestions, please send an email to me.Raymund W.M. KwokDepartment of ChemistryThe Chinese University of Hong KongShatin, Hong KongTel: (852)-2609-6261Fax:(852)-2603-5057email: rmkwok@.hkI would like to thank the comments and suggestions from many people. For the completion of Version 4.0, I would like to think Dr. Bernard J. Flinn for the routine of reading Leybold ascii format, Prof. Igor Bello and Kelvin Dickinson for providing me the VAMAS files VG systems, and my graduate students for testing the program. I hope I will add other features into the program in the near future.R Kwok.Using XPS PeakOverview of Processing1. Open Required Files∙See Opening Files (Page 4)2. Make sure background is there/suitable∙See Adding/Adjusting the Background, (Page 8)3. Add/adjust peaks as necessary∙See Adding/Adjusting Peaks, (Page 9), and Peak Parameters, (Page 11)4. Save file∙See Saving Files, (Page 6)5. Export if necessary∙See Print/Export, (Page 15)AppearanceXPSPEAK opens with two windows, one above the other, which look like this:∙The top window opens and displays the active scan, adds or adjusts a background, adds peaks, and loads and saves parameters.∙The lower window allows peak processing and re-opening and saving dataOpening FilesOpening a Kratos (*.des) text file1. Make sure your data files have been converted to text files. See the backof the Vision Software manual for details of how to do this. Remember, from the original experiment files, each region of each file will now be a separate file.2. From the Data menu of the upper window, choose Import (Kratos)∙Choose directory∙Double click on the file of interest∙The spectra open with all previous processing INCLUDEDOpening Multiple Kratos (*.des) text files∙You can open up a maximum of 10 files together.1. Open the first file as above∙Opens in the first region (1)2. In the XPS Peak Processing (lower) window, left click on 2(secondregion), which makes this region active3. Open the second file as in Step2, Opening a Kratos (*.des) text file,(Page 4)∙Opens in the second region (2)∙You can only have one description for all the files that are open. Edit with a click in the Description box4. Open further files by clicking on the next available region number thenfollowing the above step.∙You can only have one description for all the files that are open. Edit with a click in the Description boxDescriptionBox 2∙To open a file that has already been processed and saved using XPSPEAK, click on the Open XPS button in the lower window. Choose directory and file as normal∙The program can store all the peak information into a *.XPS file for later use. See below.Saving Files1. To save a file click on the Save XPS button in the lower window2. Choose Directory3. Type in a suitable file name4. Click OK∙Everything that is open will be saved in this file∙The program can also store/read the peak parameter files (*.RPA)so that you do not need to re-type all the parameters again for a similar spectrum.Region ParametersRegion Parameters are the boundaries or limits you have used to set up the background and peaks for your files. These values can be saved as a file of the type *.rpa.Note that these Region Parameters are completely different from the mathematical parameters described in Peak Parameters, (Page 11) Loading Region Parameters1. From the Parameters menu in the upper window, click on Load RegionParameters2. Choose directory and file name3. Click on Open buttonSaving Parameters1. From the Parameters menu in the XPS Peak Fit (Upper) window, clickon Save Region Parameters2. Choose directory and file name3. Click on the Save buttonAvailable BackgroundsThis program provides the background choices of∙Shirley∙Linear∙TougaardAveraging∙ Averaging at the end points of the background can reduce the time tofind a point at the middle of a noisy baseline∙ The program includes the choices of None (1 point), 3, 5, 7, and 9point average∙ This will average the intensities around the binding energy youselect.Shirley + Linear Background1. The Shirley + Linear background has been added for slopingbackgrounds∙ The "Shirley + Linear" background is the Shirley background plus astraight line with starting point at the low BE end-point and with a slope value∙ If the slope value is zero , the original Shirley calculation is used∙ If the slope value is positive , the straight line has higher values atthe high BE side, which can be used for spectra with higher background intensities at the high BE side∙ Similarly, a negative slope value can be used for a spectrum withlower background intensities at the high BE side2. The Optimization button may be used when the Shirley background is higher at some point than the signal intensities∙ The program will increase the slope value until the Shirleybackground is below the signal intensities∙ Please see the example below - Cu2p_bg.xps - which showsbackground subtraction using the Shirley method (This spectrum was sent to Dr Kwok by Dr. Roland Schlesinger).∙ A shows the problematic background when the Shirley backgroundis higher than the signal intensities. In the Shirley calculation routine, some negative values were generated and resulted in a non-monotonic increase background∙ B shows a "Shirley + Linear" background. The slope value was inputby trial-and-error until the background was lower than the signal intensities∙ C was obtained using the optimisation routineA slope = 0B slope = 11C slope = 15.17Note: The background subtraction calculation cannot completely remove the background signals. For quantitative studies, the best procedure is "consistency". See Future Versions, (Page 2).TougaardFor a Tougaard background, the program can optimise the B1 parameter by minimising the "square of the difference" of the intensities of ten data points in the high binding energy side of the range with the intensities of the calculated background.Adding/Adjusting the BackgroundNote: The Background MUST be correct before Peaks can be added. As with all backgrounds, the range needs to include as much of your peak as possible and as little of anything else as possible.1. Make sure the file of interest is open and the appropriate region is active2. Click on Background in the upper window∙The Region 0 box comes up, which contains the information about the background3. Adjust the following as necessary. See Note.∙High BE (This value needs to be within the range of your data) ∙Low BE (This value needs to be within the range of your data) NOTE: High and Low BE are not automatically within the range of your data. CHECK CAREFULLY THAT BOTH ENDS OF THE BACKGROUND ARE INSIDE THE EDGE OF YOUR DATA. Nothing will happen otherwise.∙No. of Ave. Pts at end-points. See Averaging, (Page 7)∙Background Type∙Note for Shirley + Linear:To perform the Shirley + Linear Optimisation routine:a) Have the file of interest openb) From the upper window, click on Backgroundc) In the resulting box, change or optimise the Shirley + LinearSlope as desired∙Using Optimize in the Shirley + Linear window can cause problems. Adjust manually if necessary3. Click on Accept when satisfiedAdding/Adjusting PeaksNote: The Background MUST be correct before peaks can be added. Nothing will happen otherwise. See previous section.∙To add a peak, from the Region Window, click on Add Peak ∙The peak window appears∙This may be adjusted as below using the Peak Window which will have opened automaticallyIn the XPS Peak Processing (lower) window, there will be a list of Regions, which are all the open files, and beside each of these will be numbers representing the synthetic peaks included in that region.Regions(files)SyntheticPeaks1. Click on a region number to activate that region∙The active region will be displayed in the upper window2. Click on a peak number to start adjusting the parameters for that peak.∙The Processing window for that peak will open3. Click off Fix to adjust the following using the maximum/minimum arrowkeys provided:∙Peak Type. (i.e. orbital – s, p, d, f)∙S.O.S (Δ eV between the two halves of the peak)∙Position∙FWHM∙Area∙%Lorenzian-Gaussian∙See the notes for explanations of how Asymmetry works.4. Click on Accept when satisfiedPeak Types: p, d and f.1. Each of these peaks combines the two splitting peaks2. The FWHM is the same for both the splitting peaks, e.g. a p-type peakwith FWHM=0.7eV is the combination of a p3/2 with FWHM at 0.7eV anda p1/2 with FWHM at 0.7eV, and with an area ratio of 2 to 13. If the theoretical area ratio is not true for the split peaks, the old way ofsetting two s-type peaks and adding the constraints should be used.∙The S.O.S. stands for spin orbital splitting.Note: The FWHM of the p, d or f peaks are the FWHM of the p3/2,d5/2 or f7/2, respectively. The FWHM of the combined peaks (e.g. combination of p3/2and p1/2) is shown in the actual FWHM in the Peak Parameter Window.Peak Constraints1. Each parameter can be referenced to the same type of parameter inother peaks. For example, for four peaks (Peak #0, 1, 2 and 3) with known relative peak positions (0.5eV between adjacent peaks), the following can be used∙Position: Peak 1 = Peak 0 + 0.5eV∙Position: Peak 2 = Peak 1 + 0.5eV∙Position: Peak 3 = Peak 2 + 0.5eV2. You may reference to any peak except with looped references.3. The optimisation of the %GL value is allowed in this program.∙ A suggestion to use this feature is to find a nice peak for a certain setting of your instrument and optimise the %GL for this peak.∙Fix the %GL in the later peak fitting process when the same instrument settings were used.4. This version also includes the setting of the upper and lower bounds foreach parameter.Peak ParametersThis program uses the following asymmetric Gaussian-Lorentzian sumThe program also uses the following symmetrical Gaussian-Lorentzian product functionPeak FunctionNote:If the selection is the sum function, when the user opens a *.xps file that was optimised using the Gaussian-Lorentzian product function, you have to re-optimise the spectra using the Gaussian-Lorentzian sum function with a different %Gaussian-Lorentzian value.∙You can choose the function type you want1. From the lower window, click on the Options button∙The peak parameters box comes up∙Select GL sum for the Gaussian-Lorentzian sum function∙Select GL product for the Gaussian-Lorentzian product function. 2. For the Gaussian-Lorentzian sum function, each peak can have sixparameters∙Peak Position∙Area∙FWHM∙%Gaussian-Lorentzian∙TS∙TLIf anyone knows what TS or TL might be, please let me know. Thanks, CMH3. Each peak in the Gaussian-Lorentzian product function can have fourparameters∙Peak Position∙Area∙FWHM∙%Gaussian-LorentzianSince peak area relates to the atomic concentration directly, we use it as a peak parameter and the peak height will not be shown to the user.Note:For asymmetric peaks, the FWHM only refers to the half of the peak that is symmetrical. The actual FWHM of the peak is calculated numerically and is shown after the actual FWHM in the Peak Parameter Window. If the asymmetric peak is a doublet (p, d or f type peak), the actual FWHM is the FWHM of the doublet.Region ShiftA Region Shift parameter was added under the Parameters menu∙Use this parameter to compensate for the charging effect, the fermi level shift or any change in the system work function∙This value will be added to all the peak positions in the region for fitting purposes.An example:∙ A polymer surface is positively charged and all the peaks are shifted to the high binding energy by +0.5eV, e.g. aliphatic carbon at 285.0eV shifts to 285.5eV∙When the Region Shift parameter is set to +0.5eV, 0.5eV will be added to all the peak positions in the region during peak fitting, but the listed peak positions are not changed, e.g. 285.0eV for aliphatic carbon. Note: I have tried this without any actual shift taking place. If someone finds out how to perform this operation, please let me know. Thanks, CMH.In the meantime, I suggest you do the shift before converting your files from the Vision Software format.OptimisationYou can optimise:1. A single peak parameter∙Use the Optimize button beside the parameter in the Peak Fitting window2. The peak (the peak position, area, FWHM, and the %GL if the "fix" box isnot ticked)∙Use the Optimize Peak button at the base of the Peak Fitting window3. A single region (all the parameters of all the peaks in that region if the"fix" box is not ticked)∙Use the Optimize Region menu (button) in the upper window4. All the regions∙Use the Optimize All button in the lower window∙During any type of optimisation, you can press the "Stop Fitting" button and the program will stop the process in the next cycle.Print/ExportIn the XPS Peak Fit or Region window, From the Data menu, choose Export or Print options as desiredExport∙The program can export the ASCII file of spectrum (*.DAT) for making high quality figures using other software (e.g. SigmaPlot)∙It can export the parameters (*.PAR) for further calculations (e.g. use Excel for atomic ratio calculations)∙It can also copy the spectral image to the system clipboard so that the spectral image can be pasted into a document (e.g. MS WORD). Program Options1. The %tolerance allows the optimisation routine to stop if the change inthe difference after one loop is less that the %tolerance2. The default setting of the optimisation is Newton's method∙This method requires a delta value for the optimisation calculations ∙You may need to change the value in some cases, but the existing setting is enough for most data.3. For the binary search method, it searches the best fit for each parameterin up to four levels of value ranges∙For example, for a peak position, in first level, it calculates the chi^2 when the peak position is changed by +2eV, +1.5eV, +1eV, +0.5eV,-0.5eV, -1eV, -1.5eV, and -2eV (range 2eV, step 0.5eV) ∙Then, it selects the position value that gives the lowest chi^2∙In the second level, it searches the best values in the range +0.4eV, +0.3eV, +0.2eV, +0.1eV, -0.1eV, -0.2eV, -0.3eV, and -0.4eV (range0.4eV, step 0.1eV)∙In the third level, it selects the best value in +0.09eV, +0.08eV, ...+0.01eV, -0.01eV, ...-0.09eV∙This will give the best value with two digits after decimal∙Level 4 is not used in the default setting∙The range setting and the number of levels in the option window can be changed if needed.4. The Newton's Method or Binary Search Method can be selected byclicking the "use" selection box of that method.5. The selection of the peak function is also in the Options window.6. The user can save/read the option parameters with the file extension*.opa∙The program reads the default.opa file at start up. Therefore, the user can customize the program options by saving the selectionsinto the default.opa file.CompatibilityThe program can read:∙Kratos text (*.des) files together with the peak fitting parameters in the file∙The ASCII files exported from Phi's Multiplex software∙The ASCII files of Leybold's software∙The VAMAS file format∙For the Phi, Leybold and VAMAS formats, multiple regions can be read∙For the Phi format, if the description contains a comma ",", the program will give an error. (If you get the error, you may use any texteditor to remove the comma)The program can also import ASCII files in the following format:Binding Energy Value 1 Intensity Value 1Binding Energy Value 2 Intensity Value 2etc etc∙The B.E. list must be in ascending or descending order, and the separation of adjacent B.E.s must be the same∙The file cannot have other lines before and after the data∙Sometimes, TAB may cause a reading error.File I/OThe file format of XPSPEAK 4.1 is different from XPSPEAK 3.1, 3.0 and 2.0 ∙XPSPEAK 4.1 can read the file format of XPSPEAK 3.1, 3.0 and 2.0, but not the reverse∙File format of 4.1 is the same as that of 4.0.LimitationsThis program limits the:∙Maximum number of points for each spectrum to 5000∙Maximum of peaks for all the regions to 51∙For each region, the maximum number of peaks is 10. Cautions for Peak FittingSome graduate students believe that the fitting parameters for the best fitted spectrum is the "final answer". This is definitely not true. Adding enough peaks can always fit a spectrum∙Peak fitting only assists the verification of a model∙The user must have a model in mind before adding peaks to the spectrum!Sample Files:gaas.xpsThis file contains 10 spectra1. Use Open XPS to retrieve the file. It includes ten regions∙1-4 for Ga 3d∙5-8 for Ga 3d∙9-10 for S 2p2. For the Ga 3d and As 3d, the peaks are d-type with s.o.s. = 0.3 and 0.9respectively3. Regions 4 and 8 are the sample just after S-treatment4. Other regions are after annealing5. Peak width of Ga 3d and As 3d are constrained to those in regions 1 and56. The fermi level shift of each region was determined using the As 3d5/2peak and the value was put into the "Region Shift" of each region7. Since the region shift takes into account the Fermi level shift, the peakpositions can be easily referenced for the same chemical components in different regions, i.e.∙Peak#1, 3, 5 of Ga 3d are set equal to Peak#0∙Peak#8, 9, 10 of As 3d are set equal to Peak#78. Note that the %GL value of the peaks is 27% using the GL sum functionin Version 4.0, while it is 80% using the GL product function in previous versions.18 Cu2p_bg.xpsThis spectrum was sent to me by Dr. Roland Schlesinger. It shows a background subtraction using the Shirley + Linear method∙See Shirley + Linear Background, (Page 7)Kratos.des∙This file shows a Kratos *.des file∙This is the format your files should be in if they have come from the Kratos instrument∙Use import Kratos to retrieve the file. See Opening Files, (Page 4)∙Note that the four peaks are all s-type∙You may delete peak 2, 4 and change the peak 1,3 to d-type with s.o.s. = 0.7. You may also read in the parameter file: as3d.rpa. ASCII.prn∙This shows an ASCII file∙Use import ASCII to retrieve the file∙It is a As 3d spectrum of GaAs∙In order to fit the spectrum, you need to first add the background and then add two d-type peaks with s.o.s.=0.7∙You may also read in the parameter file: as3d.rpa.Other Files(We don’t have an instrument that produces these files at Auckland University., but you may wish to look at them anyway. See the readme.doc file for more info.)1. Phi.asc2. Leybold.asc3. VAMAS.txt4. VAMASmult.txtHave Fun! July 1, 1999.。

Xps分峰拟合操作

Xps数据avantage软件分峰拟合操作1.打开软件，选择目标文件，打开2.选中C 1s图谱，点击放大。

3.点击，弹出窗口4.选择Shirley，变为下图。

5.选取图谱中主峰两侧较为平滑的区域，分别将横坐标输入Start（大）和End（小），并可通过上下箭头进行微调。

确定合理后，点击Add，主峰下方会出现如图绿线。

工具栏下方会出现C1s相关信息表格，Peak BE即为C1s峰值。

与标准峰值284.8eV比较即可得出所得实验谱的偏差，本例为+3.2eV。

6.选择目标实验谱本例中为Mn2p，放大。

点击，弹出窗口，会观察到实验谱横坐标减小相应值，点击Close。

即完成能量校正。

8.点击，类似C1s校正，选择主峰对Mn2p3/2加峰9.选择Peak Fit，点击，弹出窗口，选择Add Fitted Peak，如图，并排三个书写框，PeakCentre即为某元素某化学态对应峰值，首先输入，FWHM Start其次输入，大小为峰值+0.5，FWHM End最后输入，为峰值-0.5，无误后点击Add Peak完成加峰。

10.对各状态对应峰值依次添加，加完之后，点击OK，如图。

11.对上图图谱下拉，对信息表格进行编辑。

删除主峰（本例为Mn2p）对应信息，点击左侧任意字母后，右键，取消Show Constraints对勾。

将Name改为易识别以区分的名字，然后将FWHM fit para全部改为1.25，并全选，点右键，锁定。

并将Peak BE也全部锁定。

峰，并将图谱中对应谱线下拉至底部。

13.根据操作者对样品的理解，先向上拖动主要状态对应谱线，最后拖动最少量状态对应谱线。

直至实验谱与拟合谱最大程度重合。

14.点击，再依次点击accep→tOK。

点击peaks，信息表中即出现各状态含量信息。

将C1s和Mn2p最后一栏取消勾选。

则倒数第二栏即为各状态的百分含量。

15.点击file→save as即可保存工程文件。

XPSpeak软件帮助

XPSpeak软件比较好用，其实久仰大名，可是以前从未分过峰，一看英文界面就退却了，这个月被毕业论文压的实在没辙了，被逼的学了一点皮毛，很多高人都很强了，我只是觉得还会有我这样的小菜，所以还是说出来分享分享，同时高人也帮忙指导一下其中的不足和我不明白的地方，算是抛砖引玉吧XPSpeak有两个界面一个是数据处理区，一个是主界面（呵呵自己起的名字）图是从帮助文档里粘的数据处理区主界面前期我们主要使用的是数据处理区，后期拟合调整参数时，主界面才使用较多，主界面region 有１－１０指是个需要处理拟合的原始图谱序号，ｐｅａｋ下面也有是个小框框，是操作每个需要处理拟合的原始图谱中所有添加的拟合峰，可以同时添加十个拟合峰。

具体使用方法后面会有提到这里就不多说了。

首先先把数据打开，在”数据处理区－ｄａｔａ”，就会有很多导入格式和导出格式，如果你的数据格式选项里刚好有就没问题了，如果没有，就把数据转成ＡＳＣⅡ数据，再导入，具体做法如有问题，可以找我，这里也不多说了。

数据可以用ｉｍｐｏｒｔ（ＡＳＣ）在这里我顺便提一下（对于数据选择，我认为，最好把要拟合的峰的数据用Oringin从原始数据里看着图挑出来，单独处理需要拟合的峰，在整个原始峰中拟合不太方便，我个人觉得把需要拟合峰的原始数据单独处理比较好，可能有不对之处，大家指出：）现在我们开始。

第一步：扣背地，”数据处理区------Background”，点上后会出来个对话框最上面的两个ＢＥ值是你要拟合的峰的范围，譬如我们知道我们ｎｉ的峰在８５１～８５９之间，看着这个峰，大概估计一下那个要拟合的峰的范围，然后把上下限填上，这样最上面的值就填好了接下来就是设置扣背底的函数，这个上面有Shirley,Linear,Tougaard 三种。

在扣背底的时候要注意，，背底的线首尾要和原始图谱刚好接上但不能相交！如果相交，调整Shirley,Linear,参数或者Tougaard 的参数（取决于你使用哪种函数），我的理解是点击相应的optimise 是粗调，根据情况自己手动改参数然后“accept ”是细调。

XPS分峰操作步骤演示

XPS分峰步骤
利用软件：XPSPEAK
拿到XPS数据后，先进行电荷校正。
将xps峰数据转换成TXT格式：把校准之后的峰的数据复制粘贴到空白的记事本文档中（结合能，峰强）并保存。数据第一行前和数据最后一行后不留空格
打开XPS Peak，导入数据：点Data----Import (ASCII)
调整峰位置、面积，半峰宽等直到拟合曲线和原始峰吻合
拟合：完成上述步骤之后，点Optimise region进行拟合，查看拟合效果，可以多次点Optimise region。
保存，点save xps。下回要打开时点Open XPS就可以打开这副图继续进行处理。
导出数据： Data――Print with peak parameters可打印带各峰参数的谱图。
Data――Export to clipboard，则将图和数据都复制到了剪贴上。
Data――Export （spectrum），则将拟合好的数据存盘，在 Origin中从多列数据栏打开，则可得多：点左上方Background，Type可以根据实际情况选择，一般选择Shirley 类型。然后点击 Accept
加峰：
点Add peak，在Peak Type处选择s、p、d、f等峰型，在 Position处选择希望的峰位，想固定峰的位置时则点fix前小框，同理还可选半峰宽（FWHM）、峰面积等。点Delete peak可去掉峰。然后再点Add peak选第二个峰，如此重复。

XPSPEAK41分峰软件的使用和数据处理

XPSPEAK41分峰软件的使用和数据处理1.安装和启动XPSPEAK412.导入数据打开XPSPEAK41后，在菜单栏中选择"File"，然后选择"Open"，浏览到数据文件所在的位置，选择文件并导入。

3.数据处理-线性基线校正如果数据中存在随着能量的增加而线性增长或减小的基线，则需要进行线性基线校正。

选择"Data"，然后选择"Linear baseline correction"，按照提示进行操作。

-非线性基线校正当数据中的基线变化比较复杂时，可以选择非线性基线校正方法。

选择"Data"，然后选择"Shirley background subtraction"或"Scofield background subtraction"，按照提示进行操作。

-能量校正4.峰分离和拟合-高斯峰分离如果数据中存在多个高斯峰，可以使用高斯峰分离方法进行拟合。

选择"Peak fitting"，然后选择"Gaussian peak shape"，按照提示进行操作。

-尖峰拟合如果数据中存在尖峰，可以使用尖峰拟合方法进行拟合。

选择"Peak fitting"，然后选择"Lorenztian peak shape"，按照提示进行操作。

-压缩区域和多峰分离5.数据导出在完成数据处理和峰形拟合后，可以将处理后的数据导出。

选择"File"，然后选择"Save"，选择保存的文件格式和位置。

总之，XPSPEAK41是一种功能强大、操作便捷的XPS数据处理软件。

通过使用这些功能，可以对XPS数据进行基线校正、能量校正、峰分离和拟合等操作，并且可以导出处理后的数据，为研究和分析提供有价值的结果。

XPSPEAK使用说明

Using XPSPEAK Version 4.1 November 2000Contents Page Number XPS Peak Fitting Program for WIN95/98 XPSPEAK Version 4.1 (1)Program Installation (1)Introduction (1)First Version (1)Version 2.0 (1)Version 3.0 (1)Version 3.1 (2)Version 4.0 (2)Version 4.1 (2)Future Versions (2)General Information (from R. Kwok) (3)Using XPS Peak (3)Overview of Processing (3)Appearance (4)Opening Files (4)Opening a Kratos (*.des) text file (4)Opening Multiple Kratos (*.des) text files (5)Saving Files (6)Region Parameters (6)Loading Region Parameters (6)Saving Parameters (6)Available Backgrounds (6)Averaging (7)Shirley + Linear Background (7)Tougaard (8)Adding/Adjusting the Background (8)Adding/Adjusting Peaks (9)Peak Types: p, d and f. (10)Peak Constraints (11)Peak Parameters (11)Peak Function (12)Region Shift (13)Optimisation (14)Print/Export (15)Export (15)Program Options (15)Compatibility (16)File I/O (16)Limitations (17)Cautions for Peak Fitting (17)Sample Files: (17)gaas.xps (17)Cu2p_bg.xps (18)Kratos.des (18)ASCII.prn (18)Other Files (18)XPS Peak Fitting Program for WIN95/98 XPSPEAKVersion 4.1Program InstallationXPS Peak is freeware. Please ask RCSMS lab staff for a copy of the zipped 3.3MB file, if you would like your own copyUnzip the XPSPEA4.ZIP file and run Setup.exe in Win 95 or Win 98.Note: I haven’t successfully installed XPSPEAK on Win 95 machines unless they have been running Windows 95c – CMH.IntroductionRaymond Kwok, the author of XPSPEAK had spent >1000 hours on XPS peak fitting when he was a graduate student. During that time, he dreamed of many features in the XPS peak fitting software that could help obtain more information from the XPS peaks and reduce processing time.Most of the information in this users guide has come directly from the readme.doc file, automatically installed with XPSPEAK4.1First VersionIn 1994, Dr Kwok wrote a program that converted the Kratos XPS spectral files to ASCII data. Once this program was finished, he found that the program could be easily converted to a peak fitting program. Then he added the dreamed features into the program, e.g.∙ A better way to locate a point at a noise baseline for the Shirley background calculations∙Combine the two peaks of 2p3/2 and 2p1/2∙Fit different XPS regions at the same timeVersion 2.0After the first version and Version 2.0, many people emailed Dr Kwok and gave additional suggestions. He also found other features that could be put into the program.Version 3.0The major change in Version 3.0 is the addition of Newton’s Method for optimisation∙Newton’s method can greatly reduce the optimisation time for multiple region peak fitting.Version 3.11. Removed all the run-time errors that were reported2. A Shirley + Linear background was added3. The Export to Clipboard function was added as requested by a user∙Some other minor graphical features were addedVersion 4.0Added:1. The asymmetrical peak function. See note below2. Three additional file formats for importing data∙ A few minor adjustmentsThe addition of the Asymmetrical Peak Function required the peak function to be changed from the Gaussian-Lorentzian product function to the Gaussian-Lorentzian sum function. Calculation of the asymmetrical function using the Gaussian-Lorentzian product function was too difficult to implement. The software of some instruments uses the sum function, while others use the product function, so both functions are available in XPSPEAK.See Peak Function, (Page 12) for details of how to set this up.Note:If the selection is the sum function, when the user opens a *.xps file that was optimised using the Gaussian-Lorentzian product function, you have to re-optimise the spectra using the Gaussian-Lorentzian sum function with a different %Gaussian-Lorentzian value.Version 4.1Version 4.1 has only two changes.1. In version 4.0, the printed characters were inverted, a problem that wasdue to Visual Basic. After about half year, a patch was received from Microsoft, and the problem was solved by simply recompiling the program2. The import of multiple region VAMAS file format was addedFuture VersionsThe author believes the program has some weakness in the background subtraction routines. Extensive literature examination will be required in order to revise them. Dr Kwok intends to do that for the next version.General Information (from R. Kwok)This version of the program was written in Visual Basic 6.0 and uses 32 bit processes. This is freeware. You may ask for the source program if you really want to. I hope this program will be useful for people without modern XPS software. I also hope that the new features in this program can be adopted by the XPS manufacturers in the later versions of their software.If you have any questions/suggestions, please send an email to me.Raymund W.M. KwokDepartment of ChemistryThe Chinese University of Hong KongShatin, Hong KongTel: (852)-2609-6261Fax:(852)-2603-5057email: rmkwok@.hkI would like to thank the comments and suggestions from many people. For the completion of Version 4.0, I would like to think Dr. Bernard J. Flinn for the routine of reading Leybold ascii format, Prof. Igor Bello and Kelvin Dickinson for providing me the VAMAS files VG systems, and my graduate students for testing the program. I hope I will add other features into the program in the near future.R Kwok.Using XPS PeakOverview of Processing1. Open Required Files∙See Opening Files (Page 4)2. Make sure background is there/suitable∙See Adding/Adjusting the Background, (Page 8)3. Add/adjust peaks as necessary∙See Adding/Adjusting Peaks, (Page 9), and Peak Parameters, (Page 11)4. Save file∙See Saving Files, (Page 6)5. Export if necessary∙See Print/Export, (Page 15)AppearanceXPSPEAK opens with two windows, one above the other, which look like this:∙The top window opens and displays the active scan, adds or adjusts a background, adds peaks, and loads and saves parameters.∙The lower window allows peak processing and re-opening and saving dataOpening FilesOpening a Kratos (*.des) text file1. Make sure your data files have been converted to text files. See the backof the Vision Software manual for details of how to do this. Remember, from the original experiment files, each region of each file will now be a separate file.2. From the Data menu of the upper window, choose Import (Kratos)∙Choose directory∙Double click on the file of interest∙The spectra open with all previous processing INCLUDEDOpening Multiple Kratos (*.des) text files∙You can open up a maximum of 10 files together.1. Open the first file as above∙Opens in the first region (1)2. In the XPS Peak Processing (lower) window, left click on 2(secondregion), which makes this region active3. Open the second file as in Step2, Opening a Kratos (*.des) text file,(Page 4)∙Opens in the second region (2)∙You can only have one description for all the files that are open. Edit with a click in the Description box4. Open further files by clicking on the next available region number thenfollowing the above step.∙You can only have one description for all the files that are open. Edit with a click in the Description boxDescriptionBox 2∙To open a file that has already been processed and saved using XPSPEAK, click on the Open XPS button in the lower window. Choose directory and file as normal∙The program can store all the peak information into a *.XPS file for later use. See below.Saving Files1. To save a file click on the Save XPS button in the lower window2. Choose Directory3. Type in a suitable file name4. Click OK∙Everything that is open will be saved in this file∙The program can also store/read the peak parameter files (*.RPA)so that you do not need to re-type all the parameters again for a similar spectrum.Region ParametersRegion Parameters are the boundaries or limits you have used to set up the background and peaks for your files. These values can be saved as a file of the type *.rpa.Note that these Region Parameters are completely different from the mathematical parameters described in Peak Parameters, (Page 11) Loading Region Parameters1. From the Parameters menu in the upper window, click on Load RegionParameters2. Choose directory and file name3. Click on Open buttonSaving Parameters1. From the Parameters menu in the XPS Peak Fit (Upper) window, clickon Save Region Parameters2. Choose directory and file name3. Click on the Save buttonAvailable BackgroundsThis program provides the background choices of∙Shirley∙Linear∙TougaardAveraging∙ Averaging at the end points of the background can reduce the time tofind a point at the middle of a noisy baseline∙ The program includes the choices of None (1 point), 3, 5, 7, and 9point average∙ This will average the intensities around the binding energy youselect.Shirley + Linear Background1. The Shirley + Linear background has been added for slopingbackgrounds∙ The "Shirley + Linear" background is the Shirley background plus astraight line with starting point at the low BE end-point and with a slope value∙ If the slope value is zero , the original Shirley calculation is used∙ If the slope value is positive , the straight line has higher values atthe high BE side, which can be used for spectra with higher background intensities at the high BE side∙ Similarly, a negative slope value can be used for a spectrum withlower background intensities at the high BE side2. The Optimization button may be used when the Shirley background ishigher at some point than the signal intensities∙ The program will increase the slope value until the Shirleybackground is below the signal intensities∙ Please see the example below - Cu2p_bg.xps - which showsbackground subtraction using the Shirley method (This spectrum was sent to Dr Kwok by Dr. Roland Schlesinger).∙ A shows the problematic background when the Shirley backgroundis higher than the signal intensities. In the Shirley calculation routine, some negative values were generated and resulted in a non-monotonic increase background∙ B shows a "Shirley + Linear" background. The slope value was inputby trial-and-error until the background was lower than the signal intensities∙ C was obtained using the optimisation routineA slope = 0B slope = 11C slope = 15.17Note: The background subtraction calculation cannot completely remove the background signals. For quantitative studies, the best procedure is "consistency". See Future Versions, (Page 2).TougaardFor a Tougaard background, the program can optimise the B1 parameter by minimising the "square of the difference" of the intensities of ten data points in the high binding energy side of the range with the intensities of the calculated background.Adding/Adjusting the BackgroundNote: The Background MUST be correct before Peaks can be added. As with all backgrounds, the range needs to include as much of your peak as possible and as little of anything else as possible.1. Make sure the file of interest is open and the appropriate region is active2. Click on Background in the upper window∙The Region 0 box comes up, which contains the information about the background3. Adjust the following as necessary. See Note.∙High BE (This value needs to be within the range of your data) ∙Low BE (This value needs to be within the range of your data) NOTE: High and Low BE are not automatically within the range of your data. CHECK CAREFULLY THAT BOTH ENDS OF THE BACKGROUND ARE INSIDE THE EDGE OF YOUR DATA. Nothing will happen otherwise.∙No. of Ave. Pts at end-points. See Averaging, (Page 7)∙Background Type∙Note for Shirley + Linear:To perform the Shirley + Linear Optimisation routine:a) Have the file of interest openb) From the upper window, click on Backgroundc) In the resulting box, change or optimise the Shirley + LinearSlope as desired∙Using Optimize in the Shirley + Linear window can cause problems. Adjust manually if necessary3. Click on Accept when satisfiedAdding/Adjusting PeaksNote: The Background MUST be correct before peaks can be added. Nothing will happen otherwise. See previous section.∙To add a peak, from the Region Window, click on Add Peak ∙The peak window appears∙This may be adjusted as below using the Peak Window which will have opened automaticallyIn the XPS Peak Processing (lower) window, there will be a list of Regions, which are all the open files, and beside each of these will be numbers representing the synthetic peaks included in that region.Regions(files)SyntheticPeaks1. Click on a region number to activate that region∙The active region will be displayed in the upper window2. Click on a peak number to start adjusting the parameters for that peak.∙The Processing window for that peak will open3. Click off Fix to adjust the following using the maximum/minimum arrowkeys provided:∙Peak Type. (i.e. orbital – s, p, d, f)∙S.O.S (Δ eV between the two halves of the peak)∙Position∙FWHM∙Area∙%Lorenzian-Gaussian∙See the notes for explanations of how Asymmetry works.4. Click on Accept when satisfiedPeak Types: p, d and f.1. Each of these peaks combines the two splitting peaks2. The FWHM is the same for both the splitting peaks, e.g. a p-type peakwith FWHM=0.7eV is the combination of a p3/2 with FWHM at 0.7eV anda p1/2 with FWHM at 0.7eV, and with an area ratio of 2 to 13. If the theoretical area ratio is not true for the split peaks, the old way ofsetting two s-type peaks and adding the constraints should be used.∙The S.O.S. stands for spin orbital splitting.Note: The FWHM of the p, d or f peaks are the FWHM of the p3/2,d5/2 or f7/2, respectively. The FWHM of the combined peaks (e.g. combination of p3/2and p1/2) is shown in the actual FWHM in the Peak Parameter Window.Peak Constraints1. Each parameter can be referenced to the same type of parameter inother peaks. For example, for four peaks (Peak #0, 1, 2 and 3) with known relative peak positions (0.5eV between adjacent peaks), the following can be used∙Position: Peak 1 = Peak 0 + 0.5eV∙Position: Peak 2 = Peak 1 + 0.5eV∙Position: Peak 3 = Peak 2 + 0.5eV2. You may reference to any peak except with looped references.3. The optimisation of the %GL value is allowed in this program.∙ A suggestion to use this feature is to find a nice peak for a certain setting of your instrument and optimise the %GL for this peak.∙Fix the %GL in the later peak fitting process when the same instrument settings were used.4. This version also includes the setting of the upper and lower bounds foreach parameter.Peak ParametersThis program uses the following asymmetric Gaussian-Lorentzian sumThe program also uses the following symmetrical Gaussian-Lorentzian product functionPeak FunctionNote:If the selection is the sum function, when the user opens a *.xps file that was optimised using the Gaussian-Lorentzian product function, you have to re-optimise the spectra using the Gaussian-Lorentzian sum function with a different %Gaussian-Lorentzian value.∙You can choose the function type you want1. From the lower window, click on the Options button∙The peak parameters box comes up∙Select GL sum for the Gaussian-Lorentzian sum function∙Select GL product for the Gaussian-Lorentzian product function. 2. For the Gaussian-Lorentzian sum function, each peak can have sixparameters∙Peak Position∙Area∙FWHM∙%Gaussian-Lorentzian∙TS∙TLIf anyone knows what TS or TL might be, please let me know. Thanks, CMH3. Each peak in the Gaussian-Lorentzian product function can have fourparameters∙Peak Position∙Area∙FWHM∙%Gaussian-LorentzianSince peak area relates to the atomic concentration directly, we use it as a peak parameter and the peak height will not be shown to the user.Note: F or asymmetric peaks, the FWHM only refers to the half of the peak that is symmetrical. The actual FWHM of the peak is calculated numerically and is shown after the actual FWHM in the Peak Parameter Window. If the asymmetric peak is a doublet (p, d or f type peak), the actual FWHM is the FWHM of the doublet.Region ShiftA Region Shift parameter was added under the Parameters menu∙Use this parameter to compensate for the charging effect, the fermi level shift or any change in the system work function∙This value will be added to all the peak positions in the region for fitting purposes.An example:∙ A polymer surface is positively charged and all the peaks are shifted to the high binding energy by +0.5eV, e.g. aliphatic carbon at 285.0eV shifts to 285.5eV∙When the Region Shift parameter is set to +0.5eV, 0.5eV will be added to all the peak positions in the region during peak fitting, but the listed peak positions are not changed, e.g. 285.0eV for aliphatic carbon. Note: I have tried this without any actual shift taking place. If someone finds out how to perform this operation, please let me know. Thanks, CMH.In the meantime, I suggest you do the shift before converting your files from the Vision Software format.OptimisationYou can optimise:1. A single peak parameter∙Use the Optimize button beside the parameter in the Peak Fitting window2. The peak (the peak position, area, FWHM, and the %GL if the "fix" box isnot ticked)∙Use the Optimize Peak button at the base of the Peak Fitting window3. A single region (all the parameters of all the peaks in that region if the"fix" box is not ticked)∙Use the Optimize Region menu (button) in the upper window4. All the regions∙Use the Optimize All button in the lower window∙During any type of optimisation, you can press the "Stop Fitting" button and the program will stop the process in the next cycle.Print/ExportIn the XPS Peak Fit or Region window, From the Data menu, choose Export or Print options as desiredExport∙The program can export the ASCII file of spectrum (*.DAT) for making high quality figures using other software (e.g. SigmaPlot)∙It can export the parameters (*.PAR) for further calculations (e.g. use Excel for atomic ratio calculations)∙It can also copy the spectral image to the system clipboard so that the spectral image can be pasted into a document (e.g. MS WORD). Program Options1. The %tolerance allows the optimisation routine to stop if the change inthe difference after one loop is less that the %tolerance2. The default setting of the optimisation is Newton's method∙This method requires a delta value for the optimisation calculations ∙You may need to change the value in some cases, but the existing setting is enough for most data.3. For the binary search method, it searches the best fit for each parameterin up to four levels of value ranges∙For example, for a peak position, in first level, it calculates the chi^2 when the peak position is changed by +2eV, +1.5eV, +1eV, +0.5eV,-0.5eV, -1eV, -1.5eV, and -2eV (range 2eV, step 0.5eV) ∙Then, it selects the position value that gives the lowest chi^2∙In the second level, it searches the best values in the range +0.4eV, +0.3eV, +0.2eV, +0.1eV, -0.1eV, -0.2eV, -0.3eV, and -0.4eV (range0.4eV, step 0.1eV)∙In the third level, it selects the best value in +0.09eV, +0.08eV, ...+0.01eV, -0.01eV, ...-0.09eV∙This will give the best value with two digits after decimal∙Level 4 is not used in the default setting∙The range setting and the number of levels in the option window can be changed if needed.4. The Newton's Method or Binary Search Method can be selected byclicking the "use" selection box of that method.5. The selection of the peak function is also in the Options window.6. The user can save/read the option parameters with the file extension*.opa∙The program reads the default.opa file at start up. Therefore, the user can customize the program options by saving the selectionsinto the default.opa file.CompatibilityThe program can read:∙Kratos text (*.des) files together with the peak fitting parameters in the file∙The ASCII files exported from Phi's Multiplex software∙The ASCII files of Leybold's software∙The VAMAS file format∙For the Phi, Leybold and VAMAS formats, multiple regions can be read∙For the Phi format, if the description contains a comma ",", the program will give an error. (If you get the error, you may use any texteditor to remove the comma)The program can also import ASCII files in the following format:Binding Energy Value 1 Intensity Value 1Binding Energy Value 2 Intensity Value 2etc etc∙The B.E. list must be in ascending or descending order, and the separation of adjacent B.E.s must be the same∙The file cannot have other lines before and after the data∙Sometimes, TAB may cause a reading error.File I/OThe file format of XPSPEAK 4.1 is different from XPSPEAK 3.1, 3.0 and 2.0 ∙XPSPEAK 4.1 can read the file format of XPSPEAK 3.1, 3.0 and 2.0, but not the reverse∙File format of 4.1 is the same as that of 4.0.LimitationsThis program limits the:∙Maximum number of points for each spectrum to 5000∙Maximum of peaks for all the regions to 51∙For each region, the maximum number of peaks is 10. Cautions for Peak FittingSome graduate students believe that the fitting parameters for the best fitted spectrum is the "final answer". This is definitely not true. Adding enough peaks can always fit a spectrum∙Peak fitting only assists the verification of a model∙The user must have a model in mind before adding peaks to the spectrum!Sample Files:gaas.xpsThis file contains 10 spectra1. Use Open XPS to retrieve the file. It includes ten regions∙1-4 for Ga 3d∙5-8 for Ga 3d∙9-10 for S 2p2. For the Ga 3d and As 3d, the peaks are d-type with s.o.s. = 0.3 and 0.9respectively3. Regions 4 and 8 are the sample just after S-treatment4. Other regions are after annealing5. Peak width of Ga 3d and As 3d are constrained to those in regions 1 and56. The fermi level shift of each region was determined using the As 3d5/2peak and the value was put into the "Region Shift" of each region7. Since the region shift takes into account the Fermi level shift, the peakpositions can be easily referenced for the same chemical components in different regions, i.e.∙Peak#1, 3, 5 of Ga 3d are set equal to Peak#0∙Peak#8, 9, 10 of As 3d are set equal to Peak#78. Note that the %GL value of the peaks is 27% using the GL sum functionin Version 4.0, while it is 80% using the GL product function in previous versions.Cu2p_bg.xpsThis spectrum was sent to me by Dr. Roland Schlesinger. It shows a background subtraction using the Shirley + Linear method∙See Shirley + Linear Background, (Page 7)Kratos.des∙This file shows a Kratos *.des file∙This is the format your files should be in if they have come from the Kratos instrument∙Use import Kratos to retrieve the file. See Opening Files, (Page 4)∙Note that the four peaks are all s-type∙You may delete peak 2, 4 and change the peak 1,3 to d-type with s.o.s. = 0.7. You may also read in the parameter file: as3d.rpa. ASCII.prn∙This shows an ASCII file∙Use import ASCII to retrieve the file∙It is a As 3d spectrum of GaAs∙In order to fit the spectrum, you need to first add the background and then add two d-type peaks with s.o.s.=0.7∙You may also read in the parameter file: as3d.rpa.Other Files(We don’t have an instrument that produces these files at Auckland University., but you may wish to look at them anyway. See the readme.doc file for more info.)1. Phi.asc2. Leybold.asc3. VAMAS.txt4. VAMASmult.txtHave Fun! July 1, 1999.XPS Peak分峰步骤1.将所拷贝数据转换成所需格式：用Excel打开所所拷贝数据（C1s、O1s、Ti2p），会出现文本导入对话框，请选择合适文件类型，分隔符号（D）；完成后，保留结合能Binding Energy（eV）及RawIntensity两列，其它删除；复制这两列数据，打开附件中记事本，粘贴，保存为*.txt。

XPS分峰软件的使用和数据处理

XPS分峰软件的使用和数据处理XPS（X-ray Photoelectron Spectroscopy，X射线光电子能谱）是一种常用的表面分析技术，广泛应用于材料科学、催化剂研究、纳米科学等领域。

XPS分峰软件是对XPS数据进行分析和处理的工具，能够提取有关样品表面元素化学状态、化学成分和电子结构等信息。

1.数据导入：将XPS仪器获得的原始数据导入软件中。

数据通常以文本文件或仪器专用格式存储，分峰软件可以识别并导入这些数据。

在导入数据之前，应该先了解数据格式，并确定所需的数据范围和区域。

2. 背景修正：数据导入后，需要进行背景修正，以去除实验过程中的仪器背景和杂散光等干扰。

背景修正方法通常包括线性减法、谐波函数、Shirley函数等，具体方法根据实验条件和样品性质选择。

3. 峰形拟合：在背景修正后，需要对数据中的峰进行拟合。

峰拟合是将实验数据与已知的峰形函数进行匹配，以确定化学元素的存在和化学状态。

通常情况下，可以使用高斯-Lorentzian混合函数对峰进行拟合，拟合过程可以手动进行，也可以使用软件自动拟合功能。

4.能量标定：在进行峰形拟合之前，需要对X射线束进行能量标定。

能量标定是将X射线能量与测量数据进行关联，以确定化学元素的能级位置和化学键结构。

能量标定通常使用已知元素的能级作为标准，例如碳、氧、铜等元素。

5.数据处理和结果输出：在峰形拟合步骤完成后，可以根据需要进行数据处理和结果输出。

常见的数据处理包括计算元素丰度、化学键价、化学迁移率等。

结果输出可以以图表形式展示，也可以导出为表格或文本文件。

在使用XPS分峰软件时，有一些细节需要注意：1.导入数据前，应该了解数据的格式和采集参数，确保数据和软件相兼容。

2.在进行峰形拟合时，应该根据样品的特性和实验要求选择合适的峰形函数和拟合范围。

3.在选择背景修正方法时，应该根据数据的特点，选择适合的修正方法，并进行必要调整。

4.在能量标定时，应该使用合适的能级标准，并进行修正，以达到更准确的能量标定效果。

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