Bug report: the reconstitution calculator and a rounding edge case

Bug report: the reconstitution calculator and a rounding edge case — setting out what I have, and where I think it stops being reliable.

Working through the identity arithmetic and I would like it checked.

tirzepatide has a monoisotopic mass close to 4813.5 Da. On an electrospray instrument I would expect to see the multiply charged series rather than the intact singly charged ion, so for the doubly charged species I calculate (4813.5 + 2 x 1.00728) / 2, and for the triply charged the analogous expression.

The observed values in the report sit within a few ppm of those. My question is what that actually establishes, because I have seen people treat a mass match as a purity result and I do not think it is one.

The calculators maintained on this site are open-source and verifiable. They are intended to check arithmetic, not to replace medical judgement. Using them is optional and they are provided for convenience.

Reconstitution calculator: enter vial mass, final volume target, and the calculator tells you concentration and syringe mark for a given dose. Useful for double-checking arithmetic when you are doing it by hand.

Dose equivalence calculator: compounds have different potencies. The calculator is provided with a caveat: "equivalence" is not precise and individual response varies. It is a rough starting point, not a dose prescription.

I read post #3 twice before replying, because I had assumed the opposite.

Titration planning: a calculator that shows you the escalation schedule for different starting and ending doses can help you visualize your path. Actual path might be slower or adjusted for tolerability.

This follows post #3 rather than contradicting it.

Mass error checking: enter your observed mass and theoretical mass and check whether the difference in ppm is within reasonable bounds for your instrument. Useful sanity check on LC-MS results.

Storage lookup: which conditions (temperature, time) are you considering storing in, and how much stability loss is expected? The calculator gives a rough estimate based on typical stability data. Not a substitute for your compound's specific stability data.

I disagree with the reply above, and I think the disagreement is substantive rather than terminological.

The distinction being drawn does not survive when you look at the published data for this specific question. I would be glad to be shown wrong on this, because the version I am arguing against is more convenient.

Why calculators are not medical advice: they do arithmetic. Medical decisions are not arithmetic. A calculator that says a certain dose is "compatible with" a certain body mass is not a prescription.

For anyone arriving from a search: the marked solution above is the direct answer, and the replies underneath it add the caveats that make it safe to use.

Picking up post #8: that is the part I would want checked first.

Precision and significant figures: the calculators do not round to match your input precision. If you input values to one decimal place, the output might have more. Use significant figures appropriate to your input precision.

Coming back to post #10, because the follow-up matters more than the original answer.

Having read the exchange above, I think I was wrong earlier in this topic and I want to say so plainly rather than quietly editing.

The correction was fair and I had been repeating something I had not checked carefully enough.

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