Spreadsheets saving

The spreadsheet and a corresponding chart showing the log C vs. pH plots are given in your CD, Chapter 7 (Chapter text spreadsheets). Save it to your desktop. Open it and click on sheet 1 to see the data and on Chart 1 to see the plot. Compare the plot to Figure 7.3. 

The following is a set of data for the vapor pressure of ethanol. Plot these points by hand on graph paper, with the temperature on the horizontal axis (the abscissa) and the vapor pressure on the vertical axis (the ordinate). Decide if there are any bad data points. Draw a smooth curve nearly through the points, disregarding any bad points. Use Excel to construct another graph and notice how much work the spreadsheet saves you. 

By using two sets of Block names for each of six log p (and P) values (call them LBl - LB6 and B1 - B6, resp.) as well as for Cj and Cl, one spreadsheet can be used for all the problems in parts (a) to (h). When the coordination number, N, of the metal ion is less than 6, then for each p greater than Pjj use a very small value of log p (say, -10). This requires that the denominators for a set of aj Li values have seven terms, from 1 to pg[L]. Such a template spreadsheet saves much time and unnecessary labor. In going from one system to another simply place the correct log p, CM, and CL values in the proper cells(afier you have saved the work for the earlier problem by converting all the essential data as values only (/EV) and watch the entire spreadsheet including the graph change to suit the current system. 

Output data can be printed or exported to a spreadsheet. The rendering quality is very good. Structures can be rendered and labeled in several different ways. Molecular structures can be saved in several different formats or as image files. The presentation mode allows molecular structures to be combined with text. 

Although equations 5.13 and 5.14 appear formidable, it is only necessary to evaluate four summation terms. In addition, many calculators, spreadsheets, and other computer software packages are capable of performing a linear regression analysis based on this model. To save time and to avoid tedious calculations, learn how to use one of these tools. For illustrative purposes, the necessary calculations are shown in detail in the following example. 

Click on file, then close, and then no to delete your spreadsheet (without saving) for the next user. 

Saving the (master) spreadsheet only on secure drives where only authorized people have access... 

Saving the spreadsheet as a sample model (.xlt) (this could only be performed if local use of the spreadsheet is intended)... 

The security strategy selected has to ensure that cells containing formulas (on purpose, by mistake, or by the auto-save function) of the spreadsheet cannot be overwritten. In today s standard office network environment, in some cases, the network itself is, not validated and does not fulfill the electronic record/electro-nic signature requirement. Therefore, the validated spreadsheets should be stored in a protected drive to which only restricted personnel have access. Furthermore, the server used for storage/handling should be qualified. Figure 18.7 is an example. 

The training description will include information about purpose, responsibilities, training deliverables, and training records. In some cases it will require generation of a document explaining the use of the spreadsheet. In this document, the function of the spreadsheet, the formulae used, the location of the secure templates, and the file name and path to use to save the completed form should be included. Training has to be documented. Figure 18.8 is an example. 

The review process of filled-out spreadsheets will be in question from a regulation perspective. Incorrectly completed spreadsheets will normally be revised and reprinted. The first, incorrect version will be destroyed. An audit trail of the review process is not possible. This can be overcome by keeping the incorrect version(s). Another system to track the review process is the introduction of check boxes close to data-entry cells or columns on the spreadsheet that will demonstrate the correctness of the entry. It should be noted that the requirements for ER/ES compliance and for an appropriate audit trail is needed only if a spreadsheet is saved. If the PC is used as a typewriter, the requirements are not applicable. 

Change of software version(s). Changes in software version(s) require revalidation of the spreadsheet irrespective of whether a new version of Excel or Windows is used. It will be a business decision to stay with the old software version to avoid revalidation and save the resources required. In a large company, this will not be an easy decision. In this case, care should be taken to ensure the use of the appropriate software and spreadsheet version, especially if spreadsheets are used in a shared manner. In the case of a global rollout of new software, revalidation must take place prior to the rollout to ensure the use of validated spreadsheets starting on the day of the rollout. 

There are generally two options that can be followed for re validation. A spreadsheet developed and validated for Excel 97 could be opened with Excel 2000, revalidated and saved as an Excel 97 file. It can also be opened with Excel 2000, saved as an Excel 2000 file, and followed by revalidation. The decision as to how the spreadsheet is revalidated and its subsequent use must be documented. 

A14 - A16 Every time a complex difference formula is entered, remember to save the text somewhere in the spreadsheet. These cells are the text for the various difference equations. It is not unusual during the construction of a spreadsheet that a mistake will cause the cells to become contaminated with, for example, DIV/0 . Since all the cells depend on each other, a mistake in one cell is propagated to all the other cells. The only choice for proceeding is to clear all affected cells and start over. Obviously one wishes to avoid tedious retyping in accomplishing this unwelcome task. 

To make it easier, the obtained concentrations for the test samples can be exported to a text file for this purpose, press Save Queries . Save the data in a text format file in order to use them in a spreadsheet. 

Save (in spreadsheet), Filename flexxligand.tbl For the docking of multiple ligands ... 

Docking poses generated by AutoDock, GOLD, and FlexX can be easily pooled and/or rescored with SCORE (21), the three scoring functions available in the X-SCORE program (22), and/or user-defined scoring functions. This can be achieved via simple scripts that extract the relevant information from the various output files (an example of such a script is available from the authors upon request). When the results are saved in a format readable to SYBYL (i.e., tab-separated columns), the energy scores can be listed and imported into a SYBYL spreadsheet ... 

File (in spreadsheet) > Put Rows into Molecule Areas Alternatively, if one has access to the CSCORE module of SYBYL, one can calculate scores of FlexX (50), Gold (38), PMF (51), Dock (52), and Chem-score (53) with a previously saved table of docked conformations. First, the table (corresponding to the database containing the conformations) is loaded File > Molecular Spreadsheet > New > Database (and select the database)... 

Excel, a very powerful tool for many statistical calculations, is widely available. The routine use of a spreadsheet will dramatically reduce any errors due to incorrect calculations performed by hand as the data you are using are always visible on screen and so any errors are easily spotted. Also, saving the workbooks allows one to review any calculations over time to ensure no errors have occurred. 

Artek market a range of image analyzers. The Artek Omnicon 3600 is an advanced, easy to use system with turnkey application software. A precision scanner converts optical images into video signals that are presented on a high resolution monitor screen. The required measurement is selected from more than 20 parameters. The measure key is pushed and the answer appears ready to be printed out, saved or exported to any of a wide range of data bases and spreadsheet programs... 

The spreadsheet is then ready for use. Delete all the test data values and you have created your template. Save the template to a disk and it is then available for repeated operations. 

For the final activity calculations a software package called LSC Plus (supplied by Raddec Ltd.) is used. This software was developed to avoid using spreadsheet calculations, to minimize transcription errors and to save time. The counting of samples on Quantulus consists of 3 repeat counts. For example, when counting a batch of 20 samples, it produces 60 individual results you then have to manually enter into a spreadsheet. It automatically imports those data and calculates final results and total expanded uncertainties together with the LODs (Fig. 5). It has built-in quality control features introduced to assist in the requirements of ISO17025. 

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