Comments about the 6 key concepts

Two are “conceptuals”:

• Substance is, formally, the “ideal” Substance, by its name, InChi, etc. Not an exemplification of the Substance.
• Equation is, formally, the “ideal” transformation of Substances into Substances.

The others are “real”:

• Sample, is, formally, anything existing “stuff” we want to refer to. Typically refers to *Substances”.
• Process, is, formaly, anything that transform a starting Sample into an ending Samples. It may refer to a chemical Equation.
• Analytics, is, formally, reporting information about a Sample.
• Assignment any higher level information about any of the above concepts (Another term may be more appropriate!)

Relations between the Concepts

Substance/Sample relation

A Sample is something that exist at a given time in time (in a flask, etc.). It includes Substances that are “conceptuals entity” such as glucose. Indeed, we clearly distinguish, a glucose solution and glucose, the abstract concept. The properties of glucose (as Substance) are, molecular formula, INCHI code, etc. The properties of a glucose sample are, mostly the name of the product (glucose) and concentration. Powdered glucose in a box is also considered as a Sample even if this word seems a bit unfortunate in this case - this is the disadvantage of any conceptualization - they may sound strange in some cases.

Equation/Process relation

A chemical reaction taking place in a flask is a Process. It may be described by the “abstract” concept of “chemical equation” (Equation). For a process, we have a starting Sample and a final Sample.

Analytics/Sample relation

Any analytical data (mass, NMR spectrum, etc.) report are Analytics and a about a Sample.