ProMISE user manual
Contents
1. input parameters At the bottom of the screen a table containing numerical results is shown Table columns Label Custom text displayed in chromatogram at peak position K K value of sample component M Mass of sample component Con Concentration U L Eluted in Upper or Lower phase a symbol indicates component not eluted Ret Retention elution time or peak position Sigma The peak o value relates to peak width Width Peak width Height Peak height or maximum concentration Plates Number of theoretical plates Res Resolution between previous and current peak in table only calculated if peaks elute in same phase Chromatogram view Selecting the Chromatogram tab will run the model Model execution can be aborted by returning to the setup or preview tab T a Prob w 1 eff 1 UP K 0 5 K 1 K 2 Lf 0 5 Fu 1 _ Chromatogram 6E 2 a Model results are graphically displayed showing the eluted upper phase content in this case The X axis units are as selected The Y axis units are component concentration with units used for input parameters For the probabilistic model an additional unit density graph is displayed at the top of the screen The chromatogram view is highly customisable using the menu options see the Menu section Peak information can be displayed by selecting Peaks gt Peak Info from the main menu 10 Peak information The peak information window shows key properties2. ER agree to these tems Enter the required details read the software terms of use and select the Register button Normally an e mail with the activation code will be sent within 24 hours Execute ProMISE again and copy the activation code from this e mail and paste it in the registration dialog in the field Activation code Register to apply for free education use O Apply for non educational license Enter activation code Full name ProMISE will close to validate the activation code Execute ProMISE again to access the model 3 Using ProMISE Model Setup From the main menu select File gt New to open a new model in the setup view Mixing speed 1 time Mode instant Efficiency 1 0 1 Pasition po 0 1 EE BEE mode Phase X Scale Limit iterations ik volumes Units Advanced options Automatic smoothing filter Sample teed po volume Cohen votime 100 Unts Upper mobile T p volume Lower stationary volume Intermittent switching 1 volAime Mode Lower vol time Upper time Partial transfer Lames fo ime C Partial transfer mode Start phase Upper 0 1 Max iterations Lower 0 1 Final elution The window has various tabs accessible by direct mouse selection Selecting the Chromatogram or Time mode views will run the model Model execution can be aborted by returning to the setup or preview tab Various instances of the model can be started concurren
3. Open existing input parameters o Save As Save input parameters o Export data Export data in text based CSV format for spreadsheet applications o Exportimage Export chromatogram image o Print Preview Open Print preview dialog to print chromatogram and report o Print Open Print dialog to print chromatogram and report o Exit Exit application closing all model windows e View o Display phase How sample concentrations in upper lower phase are displayed Upper Lower Time upper lower phase on same scale Upper Lower upper lower phase separately All upper lower phase combined Upper only upper phase Lower only lower phase o Display peaks Peaks component peaks separately Peaks amp Sum component peaks sum of all component peaks Sum sum of all component peaks Show totals int show accumulated totals Intermittent mode only Units prob show probabilistic units probabilistic model only o XScale Auto automatically scale with window size Zoom in zoom in Zoom out ZOOM out Reset zoom reset zoom back to automatic scale Steps set units to steps Volume set units to volume Time set units to time Norm normalised to system volume ReS Reciprocal Symmetry Plots K value scale Sync scales synchronise phase scales o Y Scale Auto automatic scale according to maximum concentration Normalised each component peak normalised Absolute absolute
4. ProMISE user manual Probabilistic model for immiscible separations and extractions ProMISE developed by Joost de Folter is freely available for non commercial purposes academic e mail address required for free registration The model can be downloaded here http theliquidphase org index php title Modeling System requirements Minimum requirements e Operating system Windows XP Vista 7 Recommended e CPU Multi core e g dual core e RAM 2 GB or more e Internet connection Installation If the model was downloaded it is packaged as a compressed zip file e Unzip the entire contents of the zip file into a folder e Execute the installation wizard setup exe and follow its instructions e This software requires NET framework version 3 5 which will automatically be downloaded by the installation wizard this needs to be done only once Activation Before the model can be used ProMISE needs to be activated first When ProMISE is executed the about dialog will automatically open Select the Activate button to open the registration dialog When ProMISE is executed for the first time this dialog will also automatically open Register to apply for free education use O Apply for non educational license Enter activation code Full name F E mail address academic Organisation Department Intended model purpose Software use This application may be used and distributed freely tor DISCLAIM
5. concentration scale with maximum 1 Logarithmic use logarithmic scale e Peaks o Peak info open peak information window e Tools o Options open options dialog e Window o windows select individual currently opened model windows e Help o Check for updates check if a newer version of the software exists o Feedback provide feedback o Stats show model time statistics o About open about dialog 14
6. ode tab will show the time mode chromatogram view This is an interactive view allowing appreciating the chromatography process as the componenis travel through the column and separate T Prob w 1 eff 1 UP K 0 5 K 1 K 2 Lf 0 5 Fu 1 Using the scrollbar at the bottom of the screen any point in the chromatography process between injection and elution can be viewed 12 Options dialog The options dialog is accessed from the main menu Tools gt Options Various global setting can be set here and are stored Use caution changing these Use the Defaults button to restore default values General Time stores Export DP Test show max emors Probabilistic model Probabilistic units 10000 Density bins 200 Transport model CFL constant 0 1 Full mass transfer General e Time stores number of time store point for time mode chromatogram view default 100 e Export DPI DPI setting for image export default 100 e Test show max errors experimental setting for testing mode default disabled Probabilistic model e Probabilistic units number of probabilistic units used default 10000 e Density bins base amount histographical time stores for probabilistic mode default 200 Transport model e CFL constant stability condition constant default 0 1 e Full mass transfer use full mass transfer even for eluted component default disabled 13 Menu e File o New Open a new model window o Open
7. of each component peak Sigma 17 46 Resolution K 1 r Resolution 0 763 Upper phase Aime Upper mobile 0 5 0 1 Lower stationary 0 5 0 1 X A table at the top shows key results for each sample component Mu and Max refer to different methods for obtaining the peak position or retention time volume Table columns Label Custom text displayed in chromatogram at peak position K K value of sample component M Mass of sample component Con Concentration U L Eluted in Upper or Lower phase a symbol indicates component not eluted Mu Retention elution time or peak position mathematical average Max Retention elution time or peak position position at maximum concentration Sigma The peak o value relates to peak width Width Peak width Height Peak height or maximum concentration Plates Number of theoretical plates Pur Purity of eluted component cut off at concentration 0 1 Rec Recovery of eluted component cut off at concentration 0 1 mUp Component mass present in Upper phase mLp Component mass present in Lower phase mTot Total component mass Filter Sigma o value of Gaussian filtering applied to component peak At the centre of the screen the resolution between two peaks can be calculated by selecting two different components At the bottom a report is displayed of selected input parameters 11 Time mode chromatogram view Selecting the Time m
8. only be changed in advanced options mode The relative column position from O start of column to 1 end of column Default 0 5 for dual flow and intermittent modes and otherwise 0 Phase Can only be changed in advanced options mode Phase initially containing the sample components Units set units for sample feed default volume Sample feed feed amount for sample components Suggested units Volume ml Time min Dead volume parameters Dead volume Units Volume x W Inlet 5 volume W Outlet 5 volume Inject 0 Units units for dead volumes default volume Inlet Outlet Inject Set dead volume for column inlet outlet and additional injection position in case sample is not injected at column inlet Suggested units Volume ml Time min Intermittent switching parameters Intermittent switching Mode Time o Upper 4 fime Lower 5 fime Start phase Upperphase Max iterations 10 Final elution These parameters are only enabled in the intermittent run mode Mode units for switch amounts default time Can also be set to Component where a component can be selected that is allowed to elute switching before other components elute Upper Lower switch amount for upper phase and lower phase flow Suggested units Volume ml Time min Start phase The first phase used in the intermittent switch default upper phase Max iterations The number of intermittent switches for both pha
9. re expert users default disabled Limit iterations limits number of model iterations to x times the column volume Automatic smoothing filter enables automatic smoothing for appropriate run modes default enabled Most of the input parameters are the same for all models However there are some model specific parameters depending on which model is selected CCD model specific parameters Transfer steps Number of CCD system cells or transfer steps default 100 Efficiency Mixing efficiency only enabled in advanced options mode default 1 0 lt efficiency lt 1 Probabilistic model specific parameters Mixing speed Rotational speed in CCC or equivalent default 1 Suggested units rotations min Efficiency Mixing efficiency or equivalent default 1 0 lt efficiency lt 1 Transport model specific parameters Transfer steps Number of transport model steps default 100 Mass transfer the overall volumetric mass transfer coefficient Koa default 0 01 units 1 s The phase volume ratio parameters Phase volume ratio Column volume 100 volume Upper mobile 05 0 1 Upper volume 50 volume Lower stationary 0 5 0 1 Lower volume 50 volume X 1 Column volume active volume of the chromatography column Suggested units ml Upper phase and lower phase ratio can be set automatically updated and in the case of a single mobile phase this is automatically indicated The corresponding vol
10. ses default 10 Final elution Can only be changed in advanced options mode Enables final elution after intermittent switches have completed default enabled Partial transfer parameters Partial transter Partial transter mode Upper 0 1 0 1 E These parameters are only enabled when using the CCD model This mode enables partial transfers of the cell content as opposed to a normal transfer where the entire cell content is transferred between cells Partial transfer mode Enable partial transfer mode default disabled Upper Lower The transfer factor for each respective phase set to a value less than 1 default 1 Preview mode This is an interactive view showing preview results of selected input parameters Preview results are updated real time as the input parameters are modified a Prob w 1 eff 1 UP K 0 5 K 1 K 2 Lf 0 5 Fu 1 Main Phase volume ratio Phase flow Mix speed Hficiency Upper Lower Upper OO 000 Sigma Width Height 173 69 3 2 3E 2 10 0 40 0 4F 2 6 1 245 6 5E 2 The top of the screen shows springed jog wheel controls enabling real time adjusting of a selected number of input parameters The definition of these parameters is identical to that in the setup view described in the previous section In the centre of the screen a preview chromatogram view Is displayed The X axis units are as selected in the setup screen The Y axis units are component concentration with units used for
11. tly The model setup view contains the input parameters for the model which are shown in a number of parameter groups The input controls contain tool tips which are displayed by hovering the mouse over a particular control The model window title shows a summary of the main input parameters currently selected The main parameters group Main parameters Model Prob model Mixing speed 1 1 time Run mode Upper Noma Efficiency 1 0 1 None A Scale Volume ss gt Limit iterations 10 Advanced options Automatic smoothing filter First the model can be selected e CCD model discrete model recommended for modelling discrete type chromatography methods e Probabilistic model Prob continuous model recommended for modelling continuous type chromatography methods default e Transport model Trans continuous model Next the run mode is set e Normal phase Upper phase is mobile default Reverse phase Lower phase is mobile Dual flow Both phases move in opposite direction Co current flow Both phases move in same direction Intermittent flow Intermittently run Upper Lower phase as mobile phase EE BEE mode only enabled in advanced options mode use in conjunction with limited number of iterations e None Normal elution default e EE Elution Extrusion e BEE Back Elution Extrusion X Scale Sets the initial X axis scale for the chromatogram view Advanced options Enables modifying options for mo
12. umes are also displayed Phase flow parameters Phase flow The phase flow can be set here depending on which phase s is are mobile Suggested units ml min Sample component parameters Sample components Definition K Upper Lower Label K M Con Hute K 05 05 1 l K 1 1 1 7i K 2 Fi 1 Fal Definition K Sets the definition for the K values Upper Lower means K Cy C default Lower Upper means K CL Cy Sample components can be set by either entering a Label or a K value remaining columns will be filled in automatically A component can be removed by clearing its Label The columns are defined as follows e Label Custom text displayed in chromatogram at peak position set by default when entering K value e K K value of sample component Note that setting K value will only set label once Subsequently changing K value will not update label e M Mass of sample component can be left 1 e Con Concentration this is automatically calculated e Elute Sample component has to elute Can only be changed in advanced options mode default enabled Sample injection parameters Sample injection Mode Batch T Upper phase Units Volume Sample teed volume Mode e Instant instantaneous ideal sample injection in first model step default e Batch More realistic sample injection enabling specific sample feed amount e Continuous continuous sample feed note set limit iterations Position Can
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