Preparing the Spreadsheet

There are a number of commercial microcomputer-based spreadsheet packages. The general setup of each of these packages is the same that is, there are predefined rows and columns. Numbers are used to designate the rows and letters are used to name the columns. Every combination of a column name and row number locates a specific cell. In each cell, one can enter text, a number, or a mathematical formula. The information present in the entire set of cells forming the grid is stored in computer memory, and the resulting template can be altered as well as updated. 

In the present case, the qneaddieet is prepared by using Lotus 1-2-3. No computer programming skills are requited to prepare a spreadsheet template like the one shown in Fig. 7.1. The figure is a shortened version listing three of the polymers contained in the actual worksheet. A step-by-st procedure for preparing this spreadsheet demonstrates the ease with whidi it can be done, those completely unfamiliar with spreadsheet enviromnents, it is teomunended that the user s reference manual be consulted.) 

When preparing a spreadsheet on Lotus, the first thing to do is to make sure the worksheet is clean (as there is only a limited view of the worksheet on the computer screen, there is always a possibility of some renmant of previous entries). To ensure a fresh start  

1 2 Known Data General Model Parametric Values  

5 correct constant 1 constant 2 constant 3 constant 4 constant 5 

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The spreadsheet is reviewed to see if the quantity of hazardous material triggers a PSM Rule tile evaluation, if the release of materials would result in exposures that exceed exposure limits. If cidier or both of these are true for any chemical, a detailed PSA is in order. The next step is to prepare the spreadsheet information as a report that details the investigation, provides the data and the bases for recommending a detailed PSA. This report is sent to the responsible manage me nf for their action. 

Step 3 Prepare the spreadsheet shown in Figure 2.1. The title, name, and data will be... 

To solve this problem, prepare the spreadsheet as shown in Table 3.2. 

Once you have prepared the spreadsheet, it is easy to change the conditions, either the equilibrium constant or the starting moles of various species. For another case, with some carbon dioxide and hydrogen initially, you get the results shown in Table 4.3. Notice that you can get more hydrogen by adding water to the initial composition. This is one way to help the hydrogen economy. 

The process takes hydrogen and nitrogen (in a 3 1 ratio) to make ammonia. The reactor is limited by equilibrium you will prepare the spreadsheet in stages to aid troubleshooting. Thus, first prepare a spreadsheet as shown in Figure 5.8, using 25 percent conversion per pass in the reactor. 

It is possible to program the finite difference method in Excel and use the Calculation feature to handle the circular reference. Turn off the iteration, prepare the spreadsheet, and then turn the calculation back on. Whether this converges depends upon the initial guess. 

Let s prepare the spreadsheet for the construction of Figure 8.1. Enter the. values of the HCl concentration and volume, the NaOH concentration, and in specific cells (see cells B2, D2, B3, and D3). These are absolute values that will be used in the formulas. In the spreadsheet, the hydrogen ion concentration is calculated as the remaining millimoles of HCl divided by the total volume (cell B5 formula). At the equivalence point, it is the square root of (cell B24 formula). And... 

X 10. (See your CD, Chapter 14, for suggested setup after you have prepared the spreadsheet.)... 

Let s prepare a spreadsheet to compute the density of water from the equation... 

Mllri To obtain the best separation of two weak acids in capillary electrophoresis, it makes sense to use the pH at which their charge difference is greatest. Prepare a spreadsheet to examine the charges of malonic and phthalic acid as a function of pH. At what pH is the difference greatest ... 

A "PC projection panel" and overhead projection of the spreadsheet greatly eases viewing of the computer video output. The PC projection panel provides an overhead projection of the computer screen so that all review team members can easily and simultaneous observe and comment on the recorded information as it is being recorded. The PC projection panel consist of a liquid crystal display (LCD) panel that duplicates data, text or graphics, generated from the computer screen. When placed on an overhead projector the LCD image is projected onto a projector screen or a wall. Personal computer screens are viewable by only two or three personnel at a time. A typical review involves at least 5 personnel, so the PC projection pad enables all participants to view the software worksheet as it is prepared (note a "reflective" type of overhead projector will not operate with the PC projection panel, direct illumination from below the panel is required). Further details of a typical PC projection panel are provided in Appendix F. 

Concentration Determination of In-Process Samples. The concentration of the unisolated desired product in solution at a particular intermediate step may also need to be determined by HPLC. A data calculation sheet such as Excel with the response factors of the standards and the dilution factor of the sample could be incorporated in the data calculation sheet prior to injection of reaction sample to facilitate the results reporting for the concentration of the intermediate in solution. Hence, only the area of the desired intermediate in solution needs to be populated in the spreadsheet, and the concentration result then can be determined. The determined concentration of the intermediate in solution ensures adequate charging of the raw materials used in the further steps of the synthesis. Also, this intermediate in solution is sometimes further concentrated and the concentration is monitored until the desired concentration is obtained. A solvent switch step is sometimes performed, and the HPLC method must be able to selectively separate the reaction solvents (if they are UV active) from the desired intermediate and potential impurities that may be formed. These reaction solvents may include toluene, inhibited THF with cresol or BHT (if inhibited with BFIT, this is very hydrophobic, so proper elution of this additive may be necessary), ethyl acetate, and so on. Sample preparation here is also important, and the appropriate diluent must be determined to ensure solubility of all components and no reactivity with the sample analyte. 

A Validation Plan should be established and approved. A User Requirements Specification should be prepared describing the general user requirements, input, calculations, and output from the spreadsheet. The classification of the spreadsheet could be defined in the Validation Plan, URS, or separately according to a defined SOP. The use of the spreadsheet as a GxP application should be logged in the site or facility system register. 

A workbook capturing the design of the spreadsheet then needs to be prepared. This should include the design of fields, traceable calculations, and data protection mechanisms. 

Finally a Validation Report should be prepared in response to the Validation Plan to summarize the outcome of validation. Approval of the Validation Report authorizes release of the spreadsheet for use. The spreadsheet should be moved to a protected area to prevent unauthorized or unintentional changes being implemented, and a formal change control process initiated. 

Figure 3-6 Entering the data into the spreadsheet in preparation for calculating the mass of dry silver chloride in the crucibles.

Prepare a spreadsheet similar to the one shown in Figure 3-7 for the gravimetric determination of nickel using dimethylglyoxime. See Section 37B-3 for details. Use the worksheet from Problem 3-9 to calculate the molar mass of Ni(DMG)2 if it is available. 3-4. Write an Excel formula using the FIND and MID functions to eliminate the square brackets and the uncertainty from the atomic mass of lithium in the lUPAC table and display the numeric characters of the atomic weight. 

To export from Excel, select the columns you wish to export. Copy, change to another application file and Paste. To do the reverse operation, copy the text data, open Excel, put the cursor in one cell, and choose Paste. If the original text hie had tabs in it (is tab delimited), each entry will go into a different cell. If you do not prepare the text hie appropriately, you may get a mess (the whole hie put into one cell or one column. If you create several columns in Word using tabs, you can copy the columns and paste them into the spreadsheet and the entries will go into successive cells. 

The availability of spreadsheets makes it unnecessary to plot data on graph paper and do hand calculations for the least-squares regression analysis and statistics. We will use the data in Example 3.21 to prepare the plot shown in Figure 3.8, using Excel. 

We can prepare a spreadsheet to calculate the fraction of each species as a function of pH. Formulas and calculations are shown in the spreadsheet, and Figure 7.1 shows the corresponding a versus pH plot. The Ka values are entered in cells B4,... 

Let s prepare a spreadsheet (below) to plot the log concentration diagram for the acetic acid system at 0.01 M HOAc (Figure 7.3) and compare the plot obtained with Figure 7.3. If we construct it properly, we can use the spreadsheet to obtain log plots for different concentrations of acetic acid (hint enter Choac in equation form in a cell whenever it appears, rather than calculating and entering a constant value for a fixed concentration). 

Construct the log-log diagram for a 10" M solution of malic acid by preparing a spreadsheet using a values. 

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