Elemental 2024

Massimiliano Arca, há dois anos, fez um programa fantástico que muito justamente foi um dos vencedores da primeira edição do Concurso de BASIc Apascalado criado pelo Zé Oliveira, o maior especialista nacional nessa linguagem (ainda nos lembramos da sua série de artigos que aparecu no MicroSe7e).

Pois Massimilano volta à carga, e com novo programa científico, mas por aquilo que vimos, exemplarmente programado, respeitando na íntegra as condicionantes da linguagem BASIC Apascalado. 

O Elemental 2024 não é apenas um exercício de codificação, mas um programa utilizável (e utilizado!) em universidades e centros de investigação que operam com instrumentos reais. Elemental simula um analisador elementar e, por isso, o programa apenas dá resultados para: Carbono, Hidrogénio, Azoto / Nitrogénio, e Enxofre / Súlfur.

Deixamos aqui as instruções, devem ler antes de "brincarem" com o programa.

Elemental Analysis (EA) is a common microanalysis used to investigate the percentage (%) composition of an analyte in terms of its main elements, typically carbon (C), hydrogen (H), nitrogen (N), and sulfur (S). For example, the formula of glucose is C6H12O6, corresponding C% = 40.0%, H% = 6.7%. This means that in 100 g of sugar, 40 g are due to the carbon content, 6.7 g to the hydrogen content and 53.3 g (the difference to 100 g) to the oxygen content.

It is possible to determine the EA of a chemical compound experimentally: in order to investigate its chemical nature, the experimental values can be compared with those calculated from the formula. From the formula, in turn, it is possible to calculate the molecular mass (MM, i.e. the mass of one mole of the compound).

There are many programs that can evaluate the theoretical elemental analysis from a given formula, typically running on Windows or macOS operating systems. There are also some tools available online, more or less accurate. However, no similar software has ever been developed for the ZX Spectrum to date. 

Elemental 2024 brings a professional research tool for EA calculations to the humble ZX Spectrum and exploits successfully Pascalated Boriel ZX BASIC for this purpose. 

Elemental 2024 performs EA and MM calculations, provides the minima formula, and includes very advanced features, not found in any EA calculator on the market. In particular it supports:

• A database of the elemental table, including both main groups and d-block elements
• Unlimited use of nested or non-nested parentheses
• Calculations on the formulae of molecular adducts (with the * separator)
• Solvation (with the * separator)
• Use of fractional stoichiometric coefficients
• Use of common (and less common) solvent acronyms (such as dmf or DMF for N,N-dimethylformammide)
• Use of acronyms for organic substituents (such as iPr for isopropyl or Et for ethyl)
• Use of acronyms for ligands (such as acac for acetylacetonate, or en for ethylenediamine)

All acronyms are those commonly accepted and reported in the literature. Elemental 2024 accepts and correctly processes formulae as complex as:

• C6H12O6 glucose
• C6H6 benzene
• TEACl tetraethylammonium chloride
• CuSO4*5H2O copper(II) sulfate pentahydrate
• bipy*2I2 1:2 CT adduct between bipyridine and two diiodine molecules
• Ni(Me2timdt)2 bis(N,N'-dimethylimidazolidine-2-thione-4,5-dithiolato)nickel(II)
• (TBA)(Pd(dmit)2) bis(1,3-dithiole-2-thione-4,5-dithiolate) palladium(II) (tetrabutylammonium)
• (Ph4todit)*5/2I2*CHCl3 Fractional adduct between 4,5,6,7-tetrathiocino[1,2-b:3,4-b']-diimidazolyl-1,3,8,10-tetraphenyl-2,9-dithione and diiodine chloroform solvate

These features render Elemental 2024 the most professional, complete, and sophisticated EA calculator available. Apart for the programming exercise, this tool is particularly useful to chemists and materials scientists, who cope with EA and MM calculations on a daily basis. Worthy of note, a snapshot of Elemental 2024 can be easily embedded in a self-running sandbox for Windows, Linux, or MacOS systems adopting a variety of available emulators.

Podem aqui descarregar este magnífico utilitário.

Também podem aqui utilizá-lo online, cortesia do Zé Oliveira.

E, podem aqui consultar os outros programas inscritos no Concurso BASIC Apascalado.