chemsynthcalc 2.1.0

Python package for calculating the masses of substances required for chemical synthesis directly from the reaction string. It includes solutions for all intermidiate steps, including chemical formula parsing, molar mass calculation and reaction balancing with different matrix methods.

Chemical synthesis calculator

Python package for calculating the masses of substances required for chemical synthesis directly from the reaction string. It includes solutions for all intermediate steps, including chemical formula parsing, molar mass calculation and reaction balancing with different matrix methods.

Prerequisites

• Python 3.10+
• NumPy

Installation

Install from pypi:

pip install chemsynthcalc

Documentation

Read the documentation

Example use

Let's say that we need to prepare 3 grams of YBCO by solid-state synthesis from respective carbonates. The reaction string will look something like this (to simplify, let's leave it without oxygen nonstoichiometry):

from chemsynthcalc import ChemicalReaction

reaction_string = "BaCO3 + Y2(CO3)3 + CuCO3 + O2 → YBa2Cu3O7 + CO2"

Now, we can create a chemical reaction object of the ChemicalReaction class, which will be used in the calculation. We need to specify the arguments for our particular case:

>>> reaction = ChemicalReaction(
    reaction = reaction_string, # our reaction string
    target = 0, # index of target compound in the product list
    target_mass = 3, # desired mass of target compound,
    mode = "balance" # mode of coefficients calculations,
)

Now, to perform the automatic calculation, all we need to do is to put:

>>> reaction.print_results(print_rounding_order=4) 
# assuming that we use analytical balances with 4 digit presicion

And we get our output in the terminal:

initial reaction: BaCO3+Y2(CO3)3+CuCO3+O2→YBa2Cu3O7+CO2
reaction matrix:
 [[1. 0. 0. 0. 2. 0.]
 [1. 3. 1. 0. 0. 1.]
 [3. 9. 3. 2. 7. 2.]
 [0. 2. 0. 0. 1. 0.]
 [0. 0. 1. 0. 3. 0.]]
mode: balance
formulas: ['BaCO3', 'Y2(CO3)3', 'CuCO3', 'O2', 'YBa2Cu3O7', 'CO2']
coefficients: [8, 2, 12, 1, 4, 26]
normalized coefficients: [2, 0.5, 3, 0.25, 1, 6.5]
algorithm: inverse
is balanced: True
final reaction: 8BaCO3+2Y2(CO3)3+12CuCO3+O2→4YBa2Cu3O7+26CO2
final reaction normalized: 2BaCO3+0.5Y2(CO3)3+3CuCO3+0.25O2→YBa2Cu3O7+6.5CO2
molar masses: [197.335, 357.835676, 123.554, 31.998, 666.190838, 44.009]
target: YBa2Cu3O7
masses: [1.7773, 0.8057, 1.6692, 0.036, 3.0, 1.2882]
BaCO3: M = 197.3350 g/mol, m = 1.7773 g
Y2(CO3)3: M = 357.8357 g/mol, m = 0.8057 g
CuCO3: M = 123.5540 g/mol, m = 1.6692 g
O2: M = 31.9980 g/mol, m = 0.0360 g
YBa2Cu3O7: M = 666.1908 g/mol, m = 3.0000 g
CO2: M = 44.0090 g/mol, m = 1.2882 g

Now, we've got all the masses ready for our planned synthesis!

Features

• Formula parsing

  >>> from chemsynthcalc import ChemicalFormula
  
  >>> ChemicalFormula("C2H5OH").parsed_formula
  {'C': 2.0, 'H': 6.0, 'O': 1.0}
  

• Calculation of the molar mass

  >>> ChemicalFormula("C2H5OH").molar_mass
  46.069
  

• Mass, atomic, and oxide percent calculations with mass_percent, atomic_percent and oxide_percent (including user-defined oxides) properties of ChemicalFormula.
• Auto-balancing chemical equations by 4 different matrix methods in balance mode:

  >>> from chemsynthcalc import ChemicalReaction
  
  >>> reaction_string = "K4Fe(CN)6 + KMnO4 + H2SO4 = KHSO4 + Fe2(SO4)3 + MnSO4 + HNO3 + CO2 + H2O"
  
  >>> ChemicalReaction(reaction_string, mode="balance").final_reaction
  10K4Fe(CN)6+122KMnO4+299H2SO4=162KHSO4+5Fe2(SO4)3+122MnSO4+60HNO3+60CO2+188H2O
  

• Calculation of masses for user-defined coefficients in force (calculates regardless of balance) and check (checks if reaction is balanced by user-defined coefficients) modes.

  >>> ChemicalReaction("BaCO3+TiO2=BaTiO3", mode="force").masses #we can drop CO2 product and still get masses in this mode. 
  [0.84623763, 0.34248749, 1.0]
  

  >>> ChemicalReaction("2H2+O2=2H2O", mode="check").coefficients #we can be sure that reaction is balanced with our coefficients in this mode
  [2, 1, 2]
  

  Setting the coefficients directly into ChemicalReaction instance:

  >>> reaction = ChemicalReaction("H2+O2=H2O", mode="check")
  >>> reaction.coefficients = [2,1,2]
  >>> reaction.coefficients
  [2, 1, 2]
  >>> reaction.is_balanced
  True
  

• Calculation of coefficients with ChemicalReaction.balance object individually by each of 4 different algorithms (inverse, general pseudoinverse, partial pseudoinverse and combinatorial algorithms).
• Export of results of both ChemicalFormula and ChemicalReaction into .txt file (with .to_txt()), into JSON object (with .to_json()) or JSON file (with .to_json_file()).

License

The code is provided under the MIT license.

Contact

If you have any questions, please contact Egor Syrov at [e-mail] or create an issue at github https://github.com/Syrov-Egor/chemsynthcalc/issues.