Systems and methods are provided for forming a simulant. In accordance with one embodiment, a method is provided for identifying and forming a simulant. The method identifies, using processing circuitry, a compound. The method further identifies, using the processing circuitry, a plurality of ingredients, wherein the simulant is a combination of the plurality of ingredients. The method further identifies for evaluation, using the processing circuitry, one or more metrics of the simulant. The method further determines, using the processing circuitry, proportions of each of the plurality of ingredients by optimizing a quadratic function based on the one or more metrics of the simulant. The method further outputs the proportions of each of the plurality of ingredients, and forms a mixture of the plurality of ingredients based on the proportions of each of the plurality of ingredients.