The graphical presentation of the materials flows by interactive column diagrams can be made either emanating from a synthesis opened (see, e. g., Figure 4) via EDIT and CALCULATE or emanating from the project window (see Figure 31) via COMPARE. In the first case, exclusively data of the synthesis opened are presented graphicly, whereas, in the second case, several syntheses can be selected and represented graphically in common. In the example presented here, 4 different syntheses of p-methoxyacetophenone shown in formula scheme 4 should be compared to each other. |
![]() Figure 31 Comparison of syntheses |
Formula Scheme 4 Synthesis of 4-methoxyacetophenone according to a) S. Hünig, G. Märkl, J. Sauer, Integriertes organisches Praktikum, Verl. Chemie, Weinheim [u.a.], 1979, ISBN 3-527-25473-0; b) Organikum: organisch-chemisches Grundpraktikum, 21., neu bearb. und erw. Aufl., (Hrsg.: H.G.O. Becker), WILEY-VCH, Weinheim [u.a.], 2001, ISBN 3-527-29985-8; c) 10 g anisole (92.5 mmol), 10.39 g acetic acid anhydride (101.7 mmol) and 1.33 g Zeolite H-Beta (Südchemie, Munich) were stirred for 24 h and heated under reflux. The catalyst was filtered off, washed with 5 ml ethanol and the product was distilled fractionally in vacuum. The yield of 4-methoxyacetophenone was 8.34 g @ 60%, compare [e,f]; d) Vogel's textbook of practical organic chemistry : including qualitative organic analysis, 4. ed. / rev. by B. S. Furniss, (Hrsg.: A.I. Vogel), Longman, London [u.a.], 1978, ISBN 0-582-44250-8; e) U. Freese, F. Heinrich, F. Rößner, Acylation of aromatic compounds on H-Beta zeolites, Catalysis Today 1999,49, 237–244; f) S. Ratton, Heterogeneous catalysis in the fine chemicals industry: From dream to reality, Chimica Oggi-Chemistry Today 1998, 16(3-4), 33–37
In the graphic comparison, to all syntheses selected the metrics S-1 (Input [kg] / kg product), environmental factor E (waste [kg] / kg product), environmental index EI_in (S-1 weighted with weighting factors) and EI_out (E weighted with weighting factors) are presented (Figure 32 ). The space for the presentation of the synthesis name is limited. This is the reason why a short specification such as, e.g., a), b), and so on, is recommendable. Figure 32 shows the order of the syntheses indicated in Scheme 4 . The differently colored column segments, among other things, represent the categories substrates, coupled products, byproducts, and so on. Under COLUMNS you can select the metric to be presented. Besides the 4 metrics named, you can determine as well the expenses by the economic index (Cost Index, CI). By clicking ? in the corresponding Figure 33, you can call up HELP, a schematic overview of the MASS- BALANCE REGIONS (Figure 13), and information on the program EATOS.
Figure
32
Graphic presentation of four metrics to four syntheses of 4-methoxyacetophenone
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Regarded from the economic aspect, substance prices are interesting in view of the determination of the material costs per production unit. In this way, EATOS makes possible the calculation and distinguished presentation of the different entry items, such as substrates, solvents, and so on by the so called economic index, i.e. Cost Index (CI).
Under VIEW you make the adjustment of the presentation of the data calculated in the bar chart. In this way, it is possible to blind out, e.g., auxiliary materials via MASS-BALANCE REGIONS, to blend in the possibly different information level of syntheses to be compared. If there is available to a synthesis only data concerning the auxiliary materials of the reaction itself, while the necessary auxiliary materials for the isolation of another synthesis are known, these can be blinded out by calling up REACTION to make possible a comparison on the same information level. Default-adjustment, however, is ‘Waste treatment’, wherefore, firstly, all auxiliary materials will be indicated.
Substances, to which recyclable quantities were entered, can, under VIEW, RECYCLE, either be SEPERATELY INDICATED or INTEGRATED INDICATED; the option of NOT INDICATED exists as well representing the default-adjustment. In case of the separate presentation, these substances appear in a category given for them above the remaining categories, to be able to measure their portion of the whole material volume.
As a rule, the substances used in the conversion are standardized regarding the product quantity produced (i. e., their mass is divided by the product mass) to receive a term substance [kg] / kg product, which only makes possible the comparison of different syntheses, at all. However, this default-adjustment can be changed under STANDARDIZATION. In the register sheet COUPLED PRODUCTS (compare Figure 16) you can indicate utilizable quantities, and in the register sheet BYPRODUCTS (compare Figure 17) you can mark these as utilizable. These quantities can be considered in different ways. If you regard them as products, under STANDARDIZATION you either can assign them to the category (STANDARDIZATION) ON PRODUCT) (DISPLAY USEFUL COUPLED PRODUCTS or DISPLAY USEFUL COUPLED AND BY-PRODUCTS) or even include them in the process of standardization (STANDARDIZATION ON PRODUCT AND USEFUL COUPLED PRODUCTS, resp. AND BY-PRODUCTS). In the last case, all substance quantities not only are divided by the product quantity but also by the quantity of the useful coupled and, if required, by the useful by-products. In this way, the presentation resulting from this imparts the relation of spend input and of produced waste to the produced quantity of the products. Product and, if necessary, produced useful coupled- and byproducts can be shown under PRODUCT. In this case, a further category with this specification appears.
Analogously to the RECYCLE explained before, EMISSIONS as well can NOT, INTEGRATED or SEPERATELY be INDICATED. Additionally, there exists the possibility to indicate emissions EXCLUSIVELY if the corresponding data material is available and should be regarded isolated from other mass transactions.
The optical presentation of the data calculated can be changed via DIAGRAM. The LEGEND either can appear in German or English (either written in short or full form). This is necessary for the export of English diagrams into other applications.
Firstly, the output data are configured according to the syntheses regarded. The column arrangement can be changed via GROUP . By clicking ACCORDING TO INDEX the different types of columns (S-1, E, EI_in, and EI_out) are sorted so that different syntheses can be compared in consideration of these types of columns.
In the space of a column, via ORDER you can organize according to categories (substrate, solvent, and so on) or synthesis steps. In the second case, a synthesis sequence is presented subdivided in its synthesis steps, whereby especially syntheses of high quota can be identified. The differentiation of the order according to categories in consideration of SYNTHESIS SEQUENCE, resp. LAST SYNTHESIS STEP is made possible, so that the syntheses forming the target product can be compared independently from syntheses sequences, where these are based on.
Often, of synthesis sequences only the main synthesis chain, starting at a key substrate, is of importance. Additional syntheses (synthesis chains) entering into the main synthesis sequence, from which non-key substrates result, are understood under FURTHER SYNTHESES. Under DIAGRAM and, subsequently, under FURTHER SYNTHESES they either can INTEGRATED, SEPARATELY, or NOT be INDICATED.
The scaling of the diagram internally is effected according to the highest column. Therefore, markedly high columns can complicate the interactive usage of the graphical presentation when, thereby, smaller segments can not be called up with the cursor, anymore. For this reason, via SCALE, ACCORDING TO HIGHEST COLUMN maximal THE 5TH HIGHEST COLUMN less distinct diagram segments can be shown enlarged in their representation. The comparison of the relative influence of categories among each other is simplified by ALL COLUMNS ON 100 %.
Via STYLE the columns either can be rendered monochrome or colored in different ways. By FLIP the columns are justified not upwards but downwards.
The graphic is changed and saved into a .bmp-file via EXPORT GRAPHIC. This means, the graphic is exported from the application to be available for other applications, where it can be inserted.
Among other things, in the command line MISCELLANEOUS serves to indicate the LITERATURE the syntheses base on, whose presentation can be preset via CONFIGURATE LITERATURE, before. In the same way, the stoichiometric equations can be visualized. Therein also appear the atom selectivities with the abbreviation AS. And here you will always find two indications: Firstly, the AS of the syntheses represented in the following line, secondly, the AS including the synthesis sequence, where this synthesis is based on. If you selected STANDARDIZATION ON PRODUCT AND USEFUL COUPLED PRODUCTS under VIEW, coupled products specified as useful are integrated in the determination of the atom selectivity. Then, the AS no longer is determined according to AS = MW product / S MW substrates, but to AS = (MW product + MW useful coupled product) / S MW substrates. The exactness of the specifications represented can be changed via DECIMAL PLACES , as well as the default-adjustment of the (DISPLAY) WEIGHTING OF THE WEIGHTINGS via the correspondent toolbar (compare ch. 3.7.1).
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