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Data & Tools · Calculators · continued

Revisiting: Bug report: the reconstitution calculator and a rounding edge case posts 31–60

This is a continuation of a long topic, addressed by post number rather than by page. Start at post 1.

DB
dr_bhattacharyaTL3Physician26 Dec 2024#31
lyophil_margin, post #7: Following, with nothing to contribute beyond having asked the same thing elsewhere. Go to post

Significant figures in the output should not exceed what the inputs support. A concentration calculated from a nominal vial mass is not known to four decimal places.

18 likes in reply to #7 19mo
TD
t.duarteTL227 Dec 2024#32
s.beaulieu, post #14: 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. Go to post

The most common input error is entering the vial mass in the concentration field. It produces a plausible number, which is why it survives.

I would want the raw data before agreeing with my own summary of it.

0 likes in reply to #14 19mo
EF
e.ferreiraTL3Regular28 Dec 2024#33

Post #30 is the version of this I will quote in future. One addition.

Unit-conversion tools are only as good as the assumption they make about the syringe. Ask what barrel and what graduation interval it assumed before trusting the units figure.

Noting that the question and the thing people usually mean by it are different.

1 like 19mo
AJ
a.jansenTL229 Dec 2024#34

The reconstitution calculation is total mass divided by total volume for concentration, then dose divided by concentration for volume, then volume times one hundred for units on a U-100 barrel. Three steps, and every error is in one of them.

7 likes 19mo
TD
titration_diaryTL3Regular30 Dec 2024#35
f.abrahamsen, post #11: Taking post #8 at face value and following it one step further. Rounding behaviour is where two tools disagree. One rounding to the nearest graduation and one to two decimal places will produce different advice from identical inputs. The reasoning is more useful than the number, which is why I have shown it. Go to post

That is a cleaner way of putting what I was circling around.

12 likes in reply to #11 19mo
IG
i.guerreroTL231 Dec 2024#36

Answering the question post #32 raises rather than the one it answers.

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.

Stating my assumptions rather than smuggling them in.

26 likes 19mo
BW
bac_waterTL2Regular1 Jan 2025#37

A calculator that shows its working is worth ten that give an answer. The whole value is being able to see which step you disagree with.

0 likes 19mo
SZ
s.zamoraTL22 Jan 2025#38

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.

4 likes 19mo
DS
d.szymanskiTL3Wiki editor3 Jan 2025#39

This follows post #38 rather than contradicting it.

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.

That matches what I was told, which is not the same as knowing it.

8 likes 19mo
EN
e.ndiayeTL24 Jan 2025#40
i.dumitru, post #26: A saved calculation is worth more than a remembered one. Write down the inputs alongside the result, because the result alone is unverifiable a month later. Go to post

Right — I had this wrong and I am glad to have read it before it mattered.

19 likes in reply to #26 19mo
AM
a.molnarTL25 Jan 2025#41
s.demir, post #28: Reporting bugs: if you notice a calculator giving wrong results, report it in this subcategory. Bugs are fixed when identified. I would be glad to be shown a cleaner way of putting this. Go to post

A saved calculation is worth more than a remembered one. Write down the inputs alongside the result, because the result alone is unverifiable a month later.

13 likes in reply to #28 19mo
D
DSakamotoTL36 Jan 2025#42
AW
am.wikstromTL27 Jan 2025#43

Where I part company with post #41, and it is a narrow parting.

The reconstitution calculation is total mass divided by total volume for concentration, then dose divided by concentration for volume, then volume times one hundred for units on a U-100 barrel. Three steps, and every error is in one of them.

One of those cases where knowing the mechanism does not help the decision.

0 likes 19mo
I
IbrahimoviTL2Member7 Jan 2025 · edited#44

I will take the caveat as seriously as the claim, which is the point of putting it there.

0 likes 19mo
HK
h.krastevTL28 Jan 2025#45
i.guerrero, post #36: Answering the question post #32 raises rather than the one it answers. 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. Stating my assumptions rather than smuggling them in. Go to post

Answering the question post #41 raises rather than the one it answers.

Reporting bugs: if you notice a calculator giving wrong results, report it in this subcategory. Bugs are fixed when identified.

On balance I think that is right, and I would not bet much on it.

19 likes in reply to #36 19mo
D
DKwiatkowskiTL3Regular9 Jan 2025#46

The arithmetic in post #45 is right; the assumption feeding it is the part to check.

The most common input error is entering the vial mass in the concentration field. It produces a plausible number, which is why it survives.

It took me longer than it should have to see that.

8 likes 19mo
CK
c.kuuselaTL210 Jan 2025#47

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.

Filing this under things that are true until someone shows me otherwise.

2 likes 19mo
TF
taper_fileTL3Regular11 Jan 2025#48

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.

I would rather be precise about what I do not know than vague about what I do.

0 likes 19mo
SO
sa.okonkwoTL212 Jan 2025#49
Ibrahimovi, post #44: I will take the caveat as seriously as the claim, which is the point of putting it there. Go to post

Everything in post #45 holds. The case it does not cover is the one I have.

Do the arithmetic by hand the first few times, whatever tool you use afterwards. A calculator with a wrong input gives a confident wrong answer and there is nothing in the interface to tell you.

The literature is thinner on this than the confidence in the thread implies.

5 likes in reply to #44 18mo
JD
j.delacroixTL3Regular13 Jan 2025#50

Rounding behaviour is where two tools disagree. One rounding to the nearest graduation and one to two decimal places will produce different advice from identical inputs.

If this contradicts something upthread, the upthread version may well be the better one.

0 likes 18mo
KA
k.asanteTL214 Jan 2025#51

Where a calculator and your own arithmetic disagree, the productive move is to find which step differs rather than to decide which is right.

0 likes 18mo
CC
crossref_checkTL3Wiki editor14 Jan 2025 · edited#52
CFairweather, post #21: Fair, and the limits you put on it are the part I will remember. Go to post

Significant figures in the output should not exceed what the inputs support. A concentration calculated from a nominal vial mass is not known to four decimal places.

3 likes in reply to #21 18mo
NK
n.kravchenkoTL215 Jan 2025#53

Maintaining a calculator means checking the arithmetic against hand-worked cases at each review, not checking that it still loads.

Small point, but it is the one that usually catches people.

10 likes 18mo
CO
c.okaforTL3Regular16 Jan 2025#54

Where I part company with post #50, and it is a narrow parting.

Nothing a calculator produces is medical advice, and a correct calculation on inappropriate inputs is still an inappropriate answer.

Worth one more sentence than it usually gets.

22 likes 18mo
IW
i.wojcikTL217 Jan 2025#55

Narrowing post #52, because the general version has more than one answer.

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.

Not disagreeing with anyone above, just adding the bit I keep having to look up.

1 like 18mo
BE
bench_entryTL3Regular18 Jan 2025#56
OTeixeira, post #17: 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. Go to post

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.

5 likes in reply to #17 18mo
JF
j.falkTL219 Jan 2025#57

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.

15 likes 18mo
V
VPoulsenTL3Regular20 Jan 2025#58

Unit-conversion tools are only as good as the assumption they make about the syringe. Ask what barrel and what graduation interval it assumed before trusting the units figure.

I have kept the units in throughout, for the obvious reason.

30 likes 18mo
FL
f.lindholmTL220 Jan 2025#59
citation_peak, post #23: I read post #19 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. Go to post

Post #56 answers the question as asked. The question underneath it is different.

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.

This has been discussed before and I could not find the thread, so, again.

31 likes in reply to #23 18mo
IL
integrator_logTL3Regular21 Jan 2025#60
bac_water, post #37: A calculator that shows its working is worth ten that give an answer. The whole value is being able to see which step you disagree with. Go to post

This settles it for me, at least until somebody posts a reason it should not.

0 likes in reply to #37 18mo