Excel spreadsheet

The property calculation experiment offers a list of 34 molecular properties, including thermodynamic, electrostatic, graph theory, geometric properties, and Lipinski properties. These properties are useful for traditional QSAR activity prediction. Some are computed with MOPAC others are displayed in the browser without units. A table of computed properties can be exported to a Microsoft Excel spreadsheet. 

The Excel spreadsheet is constructed so that on page one, the referenced properties are listed in Column C, and the same with conversion factors to SI units in Column D. Conversion formulas and values calculated in SI Units are in Column E. Column F is a duplicate of Column E, and this can be used for additional calculation by changing to other conditions or to an entirely new case. It is recommended toleave Column E alone for a comparison case and to copy Column F to another page to execute calculations. 

The following is a simplified estimating procedure for recovery in multicompnent distillation. In the working expressions provided below, the parameters b, d, and f rpresent the bottoms, distillate, and feed, respectively. Subscripts i, HK, and LK represent the component i, the heavy-key component, and the light-key component, repsectively. Relative volatility is represented by symbol a. Calculations can be readily set up on an Excel Spreadsheet. 

An Excel spreadsheet program (Example6-2.xls) was developed for this example. 

The fractional conversions in terms of both the mass balance and heat balance equations were calculated at effluent temperatures of 300, 325, 350, 375, 400, 425, 450, and 475 K, respectively. A Microsoft Excel Spreadsheet (Example6-ll.xls) was used to calculate the fractional conversions at varying temperature. Table 6-7 gives the results of the spreadsheet calculation and Eigure 6-24 shows profiles of the conversions at varying effluent temperature. The figure shows that die steady state values are (X, T) = (0.02,300), (0.5,362), and (0.95,410). The middle point is unstable and die last point is die most desirable because of die high conversion. 

The Microsoft Excel Spreadsheet (OPTIMUM62.xls) was used to determine T p for varying values of (0.1 < X < 0.99). Table 6-11 gives the results of the spreadsheet calculation, and Figure 6-33 shows the profile of T p against X. Figure 6-33 gives the same profile as Type 1. 

An Excel spreadsheet program (Example 7-l.xls) was developed to determine the theoretical power of any agitator type with given fluid physical properties and tank geometry. 

A Microsoft Excel spreadsheet (Example 7-ll.xls) was developed for predicting the jacket temperature required for either heating up or cooling down reactants in a batch reactor. 

An Excel spreadsheet (Example8-7.xls) was used to determine the various RTD functions and the computer program PROGS 1 was used to simulate the model response curve with the experimental data. The results show the equivalent number of ideally mixed stages (nCSTRs) for the RTD is 13.2. The Gamma distribution function from Equation 8-143 is ... 

A non-linear regression analysis is employed using die Solver in Microsoft Excel spreadsheet to determine die values of and in die following examples. Example 1-5 (Chapter 1) involves the enzymatic reaction in the conversion of urea to ammonia and carbon dioxide and Example 11-1 deals with the interconversion of D-glyceraldehyde 3-Phosphate and dihydroxyacetone phosphate. The Solver (EXAMPLEll-l.xls and EXAMPLEll-3.xls) uses the Michaehs-Menten (MM) formula to compute v i- The residual sums of squares between Vg(,j, and v j is then calculated. Using guessed values of and the Solver uses a search optimization technique to determine MM parameters. The values of and in Example 11-1 are ... 

This shows that a much larger initial charge will he required. An Excel spreadsheet program (EXAMPLE12-l.xls) was developed for this example. 

An Excel spreadsheet (EXAMPLE 13-1.xls) was developed to detenuine Rj for given values of Rj, SUEy, and otlier requhed parameters. 

Additionally, solutions to problems are presented in the text and the accompanying CD contains computer programs (Microsoft Excel spreadsheet and software) for solving modeling problems using numerical methods. The CD also contains colored snapshots on computational fluid mixing in a reactor. Additionally, the CD contains the appendices and conversion table software. 

Validation also applies to software. In a simple example, you could create an Excel spreadsheet template with fixed formulae to calculate the mean and standard deviation of a range of data. To validate this template you would enter a set of sample data and verify the template-calculated results against the manually calculated results. In order to be confident that the template could be used for further data sets you would password-protect the cell formulae and verify that they cannot be altered without it. 

Solution The following is a complete program for performing the calculations. It is written in Basic as an Excel macro. The rather arcane statements needed to display the results on the Excel spreadsheet are shown at the end. They need to be replaced with PRINT statements given a Basic compiler that can write directly to the screen. The programming examples in this text will normally show only the computational algorithm and will leave input and output to the reader. 

All formulas are to be written out by hand with the specific numbers in the right places on a sheet provided for the purpose, and the calculations are to be done by calculator. Caution Write the numbers exactly as printed, do not round any digits, or the quality assurance unit (a sort of corporate vice squad) will not approve the report out of fear that someone could have cheated. A validated program can be used. While an Excel spreadsheet as such needs no validation, a simple cell-formula calls for extensive tests and documentation and proof that the sheet is password protected against fraudulent manipulation. On top of that, the analyst s supervisor is required to confirm the calculation and sign off on... 

Instructions) and (Import Data from Excel) allow a portion of an Excel spreadsheet to be copied into a SMAC-data file the necessary steps are as follows (1) open the Excel file, mark the range to be copied and press [Copy] (2) open DATA and create a new or open an existing data file (3) select (Input Data) (Import Data from Excel) and position the cursor on an appropriate cell, e.g. cell (1,1). The imported data replaces any data that was in that cell range. If the imported cell range needs more columns or rows than are presently available, the data array is correspondingly increased in size. Headers and dimensions can be added later. 

Figure 4.2 Microsoft Excel spreadsheet output of green metrics analysis for the synthesis of diphenyl-methanol using the Crignard methodology.

Most of the algorithms and formulae discussed in this chapter can be implemented as expressions in computer spreadsheets, and the rest as simple computer programs. Most are also incorporated into the Microsoft Excel spreadsheet program by the Isoplot add-in (Ludwig 1999, in press) as user-available functions and graphical routines (Appendix III). 

Richard Kramer, Patrick Wiegand, and Paul Chabot suggested that a one-factor PLS model should reject the data from the nonlinear wavelength and therefore also provide a perfect fit to the constituent . I offered to provide the data as an EXCEL spreadsheet to these responders Paul accepted the offer, and I e-mailed the data to him. We will see the results at an appropriate stage. 

Prototype CBR application has been implemented on MS -Excel spreadsheet. The program has been organized on several sheets. A database of cases was created which consists of accident cases collected from literature (e.g. Lees (1996) and Loss Prevention Bulletin) and of design recommendations. The application program includes retrieval functions which are used to retrieve the most suitable cases from the database. 

For reasons discussed above, we needed a complementary, ancillary tool for comparison of the mass spectra of components from multiple urine samples. We desired that the procedure have several characteristics (1) requires little if any manual data entry by the operator (2) utilizes data automatically generated by ChemStation and organized into Microsoft Excel spreadsheets (3) displays both retention times and mass spectral data in the same window (4) minimizes subjective operator judgments and (5) is simple and rapid to use. What emerged after several iterative improvements are the FindPeak macros discussed below. These are largely due to the expertise of Y. Aubut, with valuable input from J. Eggert. 

The Excel macro findpeak.xls imports the data from the. CSV files into an Excel spreadsheet. This imports all of the. CSV files containing all the mass spectra of one Total Ion Chromatogram. The user may import as many data files as desired for comparisons. 

If/(x) has a simple closed-form expression, analytical methods yield an exact solution, a closed form expression for the optimal x, x. Iff(x) is more complex, for example, if it requires several steps to compute, then a numerical approach must be used. Software for nonlinear optimization is now so widely available that the numerical approach is almost always used. For example, the Solver in the Microsoft Excel spreadsheet solves linear and nonlinear optimization problems, and many FORTRAN and C optimizers are available as well. General optimization software is discussed in Section 8.9. 

Figure 7.3 displays a Microsoft Excel spreadsheet containing the formulas and data for an LP transportation problem. This spreadsheet is one of six optimization examples included with Microsoft Excel 97. With a standard installation of Microsoft Office, the Excel workbook containing all six examples is in the file... 

A transportation problem in a Microsoft Excel spreadsheet format. Permission by Microsoft. 

An Excel spreadsheet formulation of this problem is shown in Figures E9.2c and E9.2d. The constraint coefficient matrix is in the range C10 F12 and G10 GI2 contains formulas that compute the values of the constraint functions. These formulas use... 

Part A Plotting a Standard Curve Using Excel Spreadsheet Software... 

Note Use hypothetical data to practice plotting a standard curve with the Excel spreadsheet software procedure below. Later experiments will refer you back to this procedure to plot standard curves for real experiments. Launch Excel (or click hie then new if already launched) to begin. 

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