スペクトル解析ソフト SPANA© 簡易使用マニュアル
Contents
1. Plot EG Graph gt Print All 4 PDE 04 0 2 0 2 0 4 300 400 500 600 700 Least Square Optimization Data at 566 368 265 nm ptimized Parameters Iteration 1 AIC 627 4594 K1 15244 82 sd 1344 529 K2 2835 223 sd 412 9589 De1 5389 252 sd 214 4928 De 1 5928 281 sd 36 44315 De2 695 0817 sd 34 48552 De 2 776 2584 sd 15 83876 De3 2507 605 sd 135 2337 De 3 3806 412 sd 26 13815 Residual Square Sum 4 711986E 04 0 6 0 4 5 o o o o o o 02 0 oooo o o 0 0 0 o o o o o o o o 0 2 0 4 oo es 2 p o o o o o 0 6 0 200 400 600 800 1000 1200 1400 1600 SPANA v 2 03 Spectrum Analyses Program 20 July 2005 Yasuhisa Kuroda Department of Polymer Science Kyoto Institute of Technology Matsugasaki Sakyo Kyoto 606 8585 JAPAN Copyright C 1998 by Yasuhisa Kuroda ykuroda ipc kit ac j2. SPANA File Save As G FileName ana SPANA Directory 9 13 Analysis Least Square Analyses Point Data Result WeSPANA 366 368 265 nm 3 Point Data 566 368 nm 265num 3
3. Least Square Analyses Equilibrium Model 1 1 Complexation Model 1 2Complexation Model Known Absa Diluted A Go 1 2 Complexation Model E Least Square Optimization Experimantal Condition Conc of A R3 IEM Tmitial Volume of A Conc ofB 1 5 x 10M 1 5 e 4 e Re ee Initial Guess of Parameters KM 5 s Calo TT o DIZ Least Square Optimization Plo Graph Format
4. 3 Load Bxit 0 99Ch Exitk 2 Channel Load co ux 4 30 0 29Ch Shift 0 29Ch SPANA IT 6 View gt Format WR Wave Abs Channel Item Edit T StartWave
5. SPANA 2005 8 8 AIA E SPANA O EHAL KBLEMSMA FUME BEAL ER AURARO ET CE PRBENEL 6 o COV a2 TIL BHPELEVERORGCEBHAE 6 OK HIRRET IEI amp AAR LIEBE OCF 1 spana zip setnp OS Windows XP _E Program Files spana spana exe UV UVD UV ASCII ASO CD JAC UV amp TXT 2 UV 1 SPANA 2 File Type C TXT
6. EndWave gt First Channel 29Ch 31 OK O 7 Spectrum Base Line Point Correcton 800 nm Ch AW gt Ch 31 OK 8 View Deactivate Al Cls 31 61Ch 9 Lambert Beer Spectrum Conc Cor
7. menu except that the option for L S is not available About Show the About box 16
8. Activate all channels containing the data Deactivate All Cls Deactivate all channels and clear the screen Zoom On Change the Zoom mode of the screen to ON the menu checked or OFF the menu unchecked In the zoom mode the user can assign the zooming area by the click drag operation on the screen The mouse button up operation shows the dialog box indicating the assigned area The any other line cursor operations such as the Base Line correction cancels the Zoom mode automatically Format Change the format wave length width absorbance or intensity width and their scales of the spectra This operation also cancels the Zoom mode automatically View in k cm Unit The spectra are shown in the kcm unit the menu checked In this mode the user can not use any cursor operations and change the spectral format The spectra can be print out in this format For exit this mode select this menu again the menu unchecked Data Read Overlap Area 1 Calculate the area overlapping between two spectra in kcm absorbance or intensity unit 15 Point Data Same with the corresponding menu in the Least Square Analyses menu except that the option for L S is not available Area Data Same with the corresponding menu in the Least Square Analyses menu except that the option for L S is not available Area in kcm Unit Same with the corresponding menu in the Least Square Analyses
9. and Comment First determine the target channels for the Ch Num box The default value of Ch Num is Al The key word All means the all activated channels are selected for calculation automatically If the user wants to identify a single specific channel input the channel number in this box Second the value to be added is input in the next value box The channels for the resulting spectra are assigned in the third box When the user use the Al key word for the activated channels the key word hyphen in addition to the channel number is applicable for this input By using hyphen such as 10 the necessary channels for the calculation results are automatically acquired at the successive channel 10 11 12 and etc For example when Ch 5 7 9 10 are the active channels the combination of following input values Ch All 0 5 gt Ch 15 results in Ch 5 0 5 gt Ch 15 Ch 7 0 5 gt Ch 16 Ch 9 0 5 gt Ch 17 Ch 10 0 5 gt Ch 18 The channel comments for the resulting channel are also automatically generated by adding to the original channel In the above example the channels comment of Ch 16 is Ch 7 The user of cource also identify a single specific channel If the user does not use the combination of the keyword All and the hyphen necessary channel numbers and channel comments must be input manually Channel 10 A specific spectrum is added to each spectrum in
10. CV V V Ag AB Ae BAB where V is the initial volume of the solution of A and v is the added volume of the titrant Used data set AAbs as dependent variable y axis v as independent variable x axis Optimized parameters K K2 Ag Ag gt 7 1 2 Complex formation model A B AB K AB A B AB B BAB K BAB AB B where the initial concentration A total is kept constant during the titration but sa A total can not be obtained experimentally Theoretical relationship Absops gA A gAs AB gsAs BAB Used data set Abs as dependent variable y axis Blrotal as independent variable x axis Optimized parameters Ky K2 EA EAB EBAB 8 1 1 Complex formation model A B AB K AB A B AB B BAB K gt BAB AB B where the initial concentration A rota is diluted with the titrant solution during the titration and A total can not be obtained experimentally Theoretical relationship V v V Abs ps V v V gA A Ean AB gsAs BAB Used data set Abs as dependent variable y axis v as independent variable x axis Optimized parameters Kj Ko EA EAB BAB Kinetic Model 1 0 th Oder reaction Theoretical relationship Abs kt Abso Used data set Abs as dependent variable y axis t time as independent variable x axis Optimized parameters k Abso 2 1st Order reaction Theoretical relationship Abs Absyexp kt or Abs Abso 1 exp kt 14 U
11. of the intensity or absorbance on the y axis The values in the condition item of the channels are used as the data for the x axis see Channel Channel Edit menu The graph is drawn according to the the format x width y width and their scales assigned in the dialogue box The resulting graph can be printed out from the Print menu of this window The Least Sq command first shows the dialogue box where the model for least square calculation is selected Following 8 equilibrium models and two kinetic models are currently available Equilibrium Model Complexation between two species A and B where A is titrated with B 1 1 1 Complex formation model A B AB K AB A B where the initial concentration A rota is kept constant during the titration Theoretical relationship AAbs Abs a A Total Ag AB Ag gAg EA Used data set AAbs as dependent variable y axis Blrotal as independent variable x axis Optimized parameters K Ag 13 2 1 1 Complex formation model A B O AB K AB A B where the initial concentration A rota is diluted with the titrant solution during the titration Theoretical relationship AAbs V v V Absop5 a A total CV v V As AB where V is the initial volume of the solution of A and v is the added volume of the titrant Used data set AAbs as dependent variable y axis v as independent variable x axis Optimized parameters K Ag 3 1 1
12. Complex formation model A B AB K AB A B where the initial concentration A rota is kept constant during the titration but 4 A rota Can not be obtained experimentally Theoretical relationship Abs gA A eag AB Used data set Abs as dependent variable y axis B rota as independent variable x axis Optimized parameters Ky A ap 4 1 1 Complex formation model A B o AB K AB A B where the initial concentration A rota is diluted with the titrant solution during the titration and eA A total can not be obtained experimentally Theoretical relationship V v V Absops V V V gA A as AB Used data set Abs as dependent variable y axis v as independent variable x axis Optimized parameters Kj A EAB 5 1 2 Complex formation model A B AB K AB A B AB B BAB K gt BAB AB B where the initial concentration A total is kept constant during the titration Theoretical relationship AAbs Abs a A Total Ag AB Ae BAB Ag EAB E4 AE EBAB EA Used data set AAbs as dependent variable y axis B rota as independent variable x axis Optimized parameters K Ko Ag Ag gt 6 1 2 Complex formation model A B AB K AB A B AB B BAB K BAB AB B where the initial concentration A rota is diluted with the titrant solution during the titration Theoretical relationship AAbs V V V Absops alA rota
13. ading box Remove Remove the spectra in the activated channels and make the empty channels Move Move the spectra of the activated channels to the successive channels of which start channel is assigned in the shown dialog box Copy Copy the spectra of the activated channels to the successive channels of which start channel is assigned in the shown dialog box Exchange Exchange the spectra of the activated channels with those of the successive channels of which start channel is assigned in the shown dialog box Channel Edit Each channel of SPANA has the channel data for the start and end wave length condition and comment as the additional independent information Although these data are usually set automatically the user can change these data of the activated channels manually in the shown dialog box The channel data for the condition item are used as the independent variable for the Least Square Calculation see below Item Edit Change the values of a single item in the channel data of the activated channels The item which should be changed is selected by the radio buttons on the shown dialog box Spectrum plus This and following three menus have three sub menus Constant Channel and Table Constant A constant value is added to each spectrum in the activated channel The dialog box for this operation shows four input boxes Ch Num value Resulting Ch Num
14. d multi lines Curved Line lee Following curve genaration is carried out based on the wave number unit such as cm not on the wave length unit such as nm Gaussian Generate a gaussian line defined with three points given by the user These points are defined by single click of the cross cursor on the screen After defining three points the gaussian curve and a dialog box appear on the screen On click the OK button another dialogue box appears to indicate the result channel which stores the generated gaussian If you click the Cancel button on the first dialog box the gaussian will disappears and the operation for the definition of another gaussian starts again Lorenzian Generate a Lorenzian line defined with three points given by the user The procedures are same with those for Gaussian Differential 1st 2nd 3rd 4th 5th These differential menus generate the differential spectra in the activated channels The result channels are set by the same procedure with those for the base line correction The spectra s width of the n th differential spectra narrows by n nm at the both ends Smooth Smooth the spectra in the activated channels The degree of smoothing is regulated by the smoothing point parameter shown in the dialog box The spectra s width of the n point smoothed spectra narrows by n 1 2 nm at the both ends Analyses Wave Separation Auto A spectrum is automatically se
15. data Correct successive titration spectra by dilution factors corrected spectra original spectra V v V where V is the original volume of the sample and v is the added volume of the titrant The modified spectra are successively set from the channel assigned for the result channel The vales of v are set as the condition parameter of the channel information see Channel Channel Edit menu Shift The spectra in the activated channels are shifted by a given wave length nm The minimum unit is 0 5 nm Base Line Point Correction The spectra in the activated channels are corrected so that the absorbances at a single wave length position become zero The position is defined by the line cursor single click operation on the screen The result channels are set by the same procedure with those for the arithmetical modifications Average Correction 11 The spectra in the activated channels are corrected so that the averaged absorbances within an assigned area become zero The area is assigned by two line cursors single click on the screen The result channels are set by the same procedure with those for the arithmetical modifications Linear Lines Generate connected multi lines The points to generate the multi lines are assigned by the cross cursor single click on the screen After defining all necessary points the double click on the screen shows the dialogue box to assign the result channel which stores the generate
16. e window SPANA s Operations All channels in the channel list box may have one of three possible states empty activated and deactivated Only activated channels are highlighted and their spectra are displayed on the screen The activated and deactivated states can be interchanged each other by single click on the channel Activation and deactivation of all channels may be done by the menu View Activate All and View Deactivate all Cls respectively For activation of successive channels the method similar to that for file loading are available i e single click on the first channel the corresponding channel is highlighted and activated and single click again with shift key down on the second channel shown below the first one all file names between first and second ones are highlighted and activated Most of SPANA s operations modification analyses and data read out are performed for these activated channels and ignore the deactivated or empty channels All operations are menu driven and the necessary information for each operation is inputted from the appropriate dialogue box given during the operations The currently available menus are give below Files Channel Spectrum Analyses New Load Wave Separation Save As Remove i Auto Print Move a Manual Exit Copy Regression Analyses Exchange Conc Correct Component Analyses Channel Edit Shift Least Square Analyses Item Edit Base Line Point Data Po
17. iled with Microsoft Visual Basic and runs on standard Microsoft Windows 95 or 98 The system equipped with 32 MB memory or higher is recommended for smooth operation The program reads spectrum files including Hewlett Packard HP 8453 UV spectra Shimazu UV spectra JASCO CD spectra and Hitachi Fluorescence spectra SPANA has 100 channels Ch 0 Ch 99 for spectrum storage which have the 180 1100 nm ranges with the 0 5 nm digital resolution All manipulations of the spectra are performed for the data loaded on these channels If the loaded spectra have different digital resolution SPANA adds neccesary data generated by interpolation using adjacent four data points General Operation Setup and Running SPANA The setup of SPANA starts from double clicking on the setup icon and following the program s instructions After completion of the setup processes the SPANA icon will be added in your program folder To start SPANA under Microsoft Windows double click on the SPANA icon When SPANA starts the program displays a single main window consisting of a display area with a black background and a dialogue box for file loading operations at the right side of the window The main window can be resized by usual Windows operations File loading SPANA identifies spectrum files with their file extensions SPANA currently supports the following file formats Shimazu UV file UVD Shimazu UV file ASCII format ASC Shimazu time c
18. int Correction Area Data Average Correction Area Data in k cm Unit Linear Lines Curved Lines Gaussian Lorenzian Diffrential 1st 5th Smooth View Data Read Activate All Overlap Area Deactivate All Cls Point Data Zoom On Area Data Format Area in k cm Unit View in k cm Unit About These arithmetical operation menus have sub menus Constant Channel and Table The menu has a further additional sub menu Wave Num v During the following operation various types of dialogue boxes are shown In each dialogue box the tab key may be used for changing the focus of the cursor and the Enter key for click of OK command button Function of Menu In the most of the channel modification processes the over write operations on the channels are allowed to yield the expected results Files New Clear all channels and show the file loading dialog area Save As Save all data in channels SPANA has two file formats ana and hrs of which digital resolutions are 1 nm and 0 5 nm respectively The names of the file drive directory are assigned in the shown dialog box Print Print the spectra shown on the display The paper direction portrait or landscape and the width of the wave and absorbance axis are assigned in the shown dialog box Exit Exit SPANA Channel Load Change the dialog mode at the right side of the program window from the channel list box to the file lo
19. ourse file 3D Hitachi fluorescence file FSD HP UV file WAV HP time course file TIM JASCO CD file JAC JASCO UV amp fluorescence text file TXT SPANA standard file ANA SPANA high resolution file HRS The format of the file to be loaded is selected from the File Type list box Selecting the drive and the directory which contains your spectrum files the user can load necessary spectrum files appearing on the list box Two method to load the spectra into the channels are available double click on the file the corresponding file name is highlighted the single spectrum is loaded and displayed on the spectra display area 7 single click on several files the corresponding file names are highlighted and click the Load command button all highlighted files are loaded and displayed on the spectra display area In order to select successive files single click on the first file the corresponding file name is highlighted and single click again with shift key down on the second file shown below the first one all file names between first and second ones are highlighted Each loaded spectrum is stored automatically in the youngest empty channel which is named with the file s name To exit the file loading dialogue area click the Exit command button and the channel list box will appear To go back to the file loading dialogue area select Channel Load menu from the menu bar of th
20. p All rights reserved Use of copyright notice does not imply publication or disclosure The information supplied in this document is believed to be true but no liability is assumed for its use or for the infringements of the rights of the others resulting from its use Information in this document is subject to change without notice and does not represent a commitment on the part of the supplier This package is sold distributed subject to the condition that it shall not by way of trade or otherwise be lent re sold hired out or otherwise circulated without the supplier s prior consent in any form of packaging or cover other than that in which it was produced No part of this manual or accompanying software may be reproduced stored in a retrieval system on optical or magnetic disk tape or any other medium or transmitted in any form or by any means electronic mechanical photocopying recording or otherwise for any purpose other than the purchaser s personal use without contacting the author If you have any comments questions or suggestions please do not hesitate to contact the author Yasuhisa Kuroda Department of Polymer Science Kyoto Institute of Technology Matsugasaki Sakyo Kyoto 606 8585 JAPAN Tel amp Fax 81 75 724 7830 Email ykuroda kit ac jp Introduction SPANA is a spectrum analyses program intended for manipulations and analyses of the electronic emission and related spectra The program is written and comp
21. parated by using Gaussian or Lorenzian functions The spectrum area to be separated is assigned by two line cursors single click on the screen This operation is applied only for a single spectrum which has the youngest channel number in the activated channels The separated Gaussian or Lorenzian waves are stored in the successive channels which the user assigns in the dialog box Manual The Gaussian or Lorenzian comoponents for wave separation are assigned manually The operations for definition of the wave components are similar to those for Base Line Curved Line Assign several Gaussians 12 or Lorenzians by clicking the Set command button on the shown dialog box The final wave component is defined by click of the OK button The residual operations are same with those for the Auto mode Regression Analyses cf Blackbum J A Analytical Chem 1965 37 1000 Leggett D J ibid 1977 49 276 Minami S Wave Data Analyses for Scientife Measurement Japanese CQ Press Tokyo Japan 1986 Carry out the multiple regression analysis for the spectral components of the mixed spectra by using a set of standard spectra The target spectra the result channel and the standard spectra max 10 spectra used for analyses are assigned in the dialog box After analysis the ratios of each standard spectrum are shown in the Table form and the simulated spectrum composed by the resuts is set in the result channels as the simulated s
22. pectra of Ch x The single click of the left button of the mouse on this channel shows the simulated spectrum The single click of the right button of the mouse on this channel shows the all spectra contained in the simulated spectrum The ratios of each standard spectrum may be also edited from the Channel Channel Edit dialog box Component Analyses cf See above references Estimate the number of independent eigenvalues spectra for a set of spectra The resulting eigenvalues are shown in the table and the graph of log eigenvalue vs number of eigenvalues Least Square Analyses Carry out the least square analyses using equilibrium or kinetic models for the data sampled out from the spectra in the activated channels The spectral data are used as the dependent variable and the values in the condition item of the channel as the independent variable Following three sampling methods are available Point Data The absorbance or intensity data of the spectra in the activated channels at a specific wave length assigned by the line cursor are sampled out The user may assign up to 10 positions The read out data are shown in the table dialogue box The data for the condition items may be changed directly in this table by numerical key in procedures The user may print save plot these data and go to the least square calculation from this table dialogue box The Plot command generates the new graph window plotting the data
23. rection Original Volume V Hit pl ul O First Channel 63 OK VN VN VN YN NN ON ON NON 10 View Deactivate Al Cls 63 93Ch 11 Spectrum Channel Ch All Ch 63 gt Ch 0 OK 12 View Deactivate AILCls 0 29Ch
24. sed data set Abs as dependent variable y axis t time as independent variable x axis Optimized parameters k Abso The Go command shows the dialogue for parameter setting for the least square calculation The number of necessary parameters is determined from the user s sampling points and the calculation model The Damping Gauss Newton method is used for the non linear least square calculation L S After setting the necessary values of the condition determinants such as the concentration of the sample the user must input initial guesses for the optimized parameters The user can change the damping factor the default value is 1 if necessary The Calculate command executes L S and shows the resulting values of the optimized parameters their standard deviations and the residual square sum Then the user may print out the results plot the data and the resulting theoretical curve by the corresponding commands The plot form shown here is similar to that described for the data plot procedure Area Data The data for the area in nmeabsorbance or intensity unit assigned with two cursors are used for L S as the independent variable The procedures for L S are same with those described above Area Data in kcm Unit The data for the area in kcm absorbance or intensity unit assigned with two cursors are used for L S as the independent variable The procedures for L S are same with those described above View Activate All
25. the activated channel The procedures are almost same with those of the Constant menu The channel number which contains the spectrum to be added is input in the second box instead of the numerical value Table Series of numerical values are successively added to spectra of activated channels For example for calculation Ch 5 a Ch 7 b Ch 9 c Ch 10 d the values a b c and d are input in the table shown in the dialog box The modified spectra are set successively from the channel assigned for the result channel minus A constant value or spectrum is subtracted from each spectrum in the activated channel The menu and the procedures are same with those for multiply Each spectrum in the activated channel is multiplied by a constant value or spectrum The menu and the procedures are same with those for This menu has another additional sub menu Wave Num v For the spectra f v in active channels calculate f v v where v is wave number in kem unit The value of n is given in the dialogue box The negative n is acceptable Combining this operation with the area calculation operation described below the integration of the type of f v v dy is easily estimated divide Each spectrum in the activated channel is divided by a constant value or spectrum The menu and the procedures are same with those for Conc Correct This menu is a special version of the Table menu for titration
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