1,,XPert HighScore Introduction,陈莉,2,软件界面介绍,,,工具栏,下拉菜单,图形显示窗口,物相检索快捷键,分析结果栏,,3,File,产生一个空白的文档 打开文件，选择需要处理的衍射花样 在原有花样的基础上再加入一个新的花样 关闭 保存文件 另起名字保存文件 页面的设置 打印图形 图形预览 打印设置 分析文件通过Email发送出去 文件的属性,,,,,,,,,,,,,4,Edit,撤销 不能撤销 剪切 拷贝 粘贴 删除 全选,,,,,,,,5,View1,显示Object Inspector 锁定窗口位置 窗口默认设置 附加图形窗口 显示各种窗口 显示扫描数据窗口 显示峰的数据窗口 显示PDF数据窗口 显示原始数据窗口 显示目标检查窗口 显示定量分析窗口 显示精修数据窗口,,,,,,,,,,,,,,6,View2,显示结构图 显示Fourier图 显示键长和键角 桌面设置 工具条 指针模式 显示模式 主图 附图 手工设定 恢复-放大循环 全图恢复 最大主图,,,,,,,,,,,,,,,7,Deskt,桌面的命名 保存桌面设置 删除桌面设置 无设置 物相，有少量工具按钮 物相，无工具按钮 物相检索 结构精修，有少量工具按钮 结构，显示全部工具按钮,,,,,,,,,,,8,Toolbar（工具条）,,标准工具条 XRD工具条 画图工具 导向工具条 批量工具条 读出工具条 花样工具条 附图类型 主图 显示模式 指针模式 修正工具条 寻找花样 精修工具条 桌面 用户自定义,,,,,,,,,,,,,,,,,9,Toolbar-Customize (I),View - Toolbars - Customize Adding buttons to a toolbar,10,Toolbar-Customize (II),View - Toolbars - Customize Switch on/off toolbars,11,Toolbar-Customize (III),View - Toolbars - Customize Options,12,Treatment,,确定背底 删除背底 寻峰 峰形拟合 删除计算的峰形 剥离K2 图形平滑处理 校正 夹住范围 插入峰 校准到指定的文件 合并文件,,,,,,,,,,,,,,Goto,,13,Peak Search - Position,Define peak position by: Minimum of second derivative Top of smoothed scan The minimum of the second derivative is the preferred method for scans with overlapping peaks.,14,Peak Search1,Find the position and height of the peaks in your scan Use the minimum of the second derivative,15,Peak Search2,Overlapping peaks can be found with the 2nd derivative.,16,Peak Search3,17,Peak Search Significance1,High significance The peak is “real”. Low significance The peak might be a small real peak or it might be noise. 0.60-2.00,18,Peak Search Significance2,0.60: A good value to find all small peaks without too many ghost peaks 1.00: A good value to find reliable peaks without missing too many small peaks. 2.00: A good value to find the important peaks to be used in identify. You might miss some real peaks with this value. If you use profile and peak data for phase identification, we advise you to concentrate on strong, obvious peaks.,19,Peak Search - Peak Tip Width,Default values good for most scans Broad peaks (e.g. amorphous) enlarge the maximum peak tip width Narrow peaks can be suppressed by enlarging the minimum peak tip width,20,Peak Tip Width - Example 1,Maximum peak tip width too small,Correct peak tip,,21,Peak Tip Width - Example 2,Minimum peak tip width too small,Correct peak tip width,,22,Peak Search - Peak Base Width,,Typical value: 2.0 Peak base width Maximum tip width,23,Peak Base Width - Example 1,Peak base width too small,Correct peak base width,24,Peak Base Width - Example 2,Peak base width too large,,25,Profile Fitting,Obtain better peak parameters Position Height Width,,26,Correction,自动发散狭缝转换为固定发散狭缝 改变步长 修正样品高度的 修正系统参数 修正 修正温度和压力 修正光束溢出,,,,,,,,27,Divergence Slit Conversion,Converts intensities from a measurement with an Automatic Divergence Slit into intensities as if measured with an Fixed Divergence Slit. To compare data measured with different types of divergence slit,28,Step Size Interpolation,Primarily used to change the step size of measurment with an XCelerator or PSD equidistant.,29,,,,,,s,,,,R,Corrects for a known specimen displacement Improves the results of phase identification,Sample Displacement Correction,30,Systematic Error Correction,Corrects for minor angular aberrations Flat specimen surface Sample transparency Needed to obtain high-quality data as needed in unit cell refinement Generally not required for phase identification,31,Outlier Correction,Automatically corrects unexpectedly high or low data points.,32,Temperature/Pressure Correction,Calculates the 2q shift caused by an isotropic change of the unit cell axes. Temperature Pressure Solid solution,33,Beam Overflow Correction,,34,Reference Patterns,,,,,,,,寻找花样 用户花样加到数据库 从数据库中删除用户花样 将花样保存在子集中 子集装入花样表中 设置所有的手动坐标 去掉全部花样,,,,,,,,参考数据卡片号 文本查询 晶体学 限制,,,,,35,Creating Subsets (I),Reference Patterns Retrieve Pattern by,36,Creating Subsets (II),37,Creating SubSets (III),38,Identification with Subsets,A subset is a collection of reference paterns For example:The patterns you identified is a subset of the reference database How to make a subset HighScore Edit the subset file Use the ICDD program “PCPDFWIN”,39,Anasis,物相鉴定 结晶学 结构精修,,,,40,Phase Identification1,Measurement range:20 -80 2q for most materials Large d-spacing:start at lower 2q Simple structures with few peaks:up to 160 2q 10,000 counts at the top of the 100% peak At least 5 to 7 data points at FWHM,Measurement Conditions,41,Phase Identification2,Determine the background Find the peaks,42,Phase Identification3,Profile data Removal of Ka2 Optionally additional corrections: Divergence slit conversion Other corrections, e.g. specimen displacement,43,Phase Identification4,Select Analysis - Search-Match- Execute Search & Match,,,,44,Phase Identification5,Select Restrictions,45,Phase Identification6,Select Chemistry-Periodic Table,46,Phase Identification7,点击元素周期表,47,Phase Identification8,48,Restrictions - Subfiles,,49,Fully Automatic Identification,User batches Automate analysis st。