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Data & Tools · Calculators

Second pass at: The mass-error checker and its intended scope

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Solved by r.petrov in post #7
My understanding of mass-error checker is a few years old and may have been superseded. If it has been, I would genuinely like to know rather than keep repeating it.

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h.ramosTL213 Aug 2025#1

Posting this under the heading it deserves: Second pass at: The mass-error checker and its intended scope Everything below is what sits behind that.

Posting a small dataset on mass-error checker. It is mine, it is uncontrolled, and the method is stated so it can be discounted appropriately.

What I would like is not agreement but a second dataset collected by someone with no stake in mine. If one exists I would rather read it than argue for this one.

3 likes 11mo
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o.lindgrenTL2Regular16 Aug 2025#2

Worth separating two things that the opening post runs together.

A definition problem is doing most of the work in this mass-error checker discussion. Once the term is pinned down I suspect the disagreement mostly goes away and what is left is small.

7 likes 11mo
NV
n.vukovicTL219 Aug 2025#3
h.ramos, post #1: Posting this under the heading it deserves: Second pass at: The mass-error checker and its intended scope Everything below is what sits behind that. Posting a small dataset on mass-error checker. It is mine, it is uncontrolled, and the method is stated so it can be discounted appropriately. What I would like is not agreement but a… Go to post

Two sentences on mass-error checker and then I will stop, because the rest is speculation and the thread is better without mine.

What is documented is narrow. What is inferred from it is broad. The gap between them is where every argument here lives.

25 likes in reply to #1 11mo
PN
plateau_notesTL2Regular21 Aug 2025#4

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.

The honest answer is that it depends, and here is what it depends on.

0 likes 11mo
BV
b.vanheckeTL224 Aug 2025#5

Post #4 answers the question as asked. The question underneath it is different.

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.

That is the version I use. It may not be the version that is correct.

4 likes 11mo
PE
ppm_errorTL3Analytical chemist26 Aug 2025#6

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

12 likes 11mo
RP
r.petrovTL2 Solution28 Aug 2025#7
n.vukovic, post #3: Two sentences on mass-error checker and then I will stop, because the rest is speculation and the thread is better without mine. What is documented is narrow. What is inferred from it is broad. The gap between them is where every argument here lives. Go to post

My understanding of mass-error checker is a few years old and may have been superseded. If it has been, I would genuinely like to know rather than keep repeating it.

7 likes in reply to #3 11mo
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preregisteredTL3Research methods30 Aug 2025#8

An observation about mass-error checker that I cannot explain and am posting anyway, on the principle that unexplained observations are more useful public than private.

0 likes 11mo
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a.nascimentoTL231 Aug 2025#9

Tools that run entirely in the browser send nothing anywhere, which matters more to some people here than others and is worth stating either way.

I have changed my mind on this once already, so take it as current rather than settled.

0 likes 11mo
DB
d.bramleyTL3Regular2 Sep 2025#10

Worth separating two things that post #7 runs together.

The version of mass-error checker that I was taught turned out to be a teaching simplification. Useful, and not true in the way I had assumed it was.

2 likes 11mo
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ar.petrovTL24 Sep 2025#11

No disagreement from me. Posting only so the question does not look ignored.

25 likes 11mo
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r.scholtenTL2Member6 Sep 2025#12

Mass-error checker is worth one more sentence than it usually gets, and the sentence is the one about how the number was arrived at.

11 likes 11mo
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g.verhoevenTL27 Sep 2025#13
preregistered, post #8: An observation about mass-error checker that I cannot explain and am posting anyway, on the principle that unexplained observations are more useful public than private. Go to post

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.

17 likes in reply to #8 11mo
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ZieglerTL3Regular9 Sep 2025#14
ppm_error, post #6: Right — I had this wrong and I am glad to have read it before it mattered. Go to post

Post #13 is right about the mechanism and I think understates the practical bit.

Mass-error checker sits at the boundary between what this community can usefully discuss and what it cannot, and I think it falls on the discussable side, narrowly.

7 likes in reply to #6 11mo
ON
o.nybergTL211 Sep 2025#15

Where I would push back on the mass-error checker consensus is the confidence, not the direction. The direction looks right. The confidence is borrowed.

1 like 11mo
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diluent_watchTL2Member12 Sep 2025#16

Agreed on all of that, and I have nothing to add to it.

0 likes 10mo
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z.vogelTL214 Sep 2025#17
g.verhoeven, post #13: 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. Go to post

On post #13 — agreed on the reasoning, with one qualification.

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.

A guess, clearly labelled as one.

23 likes in reply to #13 10mo
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WoodhouseTL2Member16 Sep 2025 · edited#18

Post #17 answers the question as asked. The question underneath it is different.

The parts-per-million mass-error calculation is simple enough to do mentally to one significant figure, which is a good habit because it catches an order-of-magnitude slip immediately.

I would not lead a decision with this, but I would not ignore it either.

11 likes 10mo
CV
ca.vermeulenTL217 Sep 2025#19
ppm_error, post #6: Right — I had this wrong and I am glad to have read it before it mattered. Go to post

I think the mass-error checker question is answerable and has not been answered, which is a more optimistic position than most of this thread.

12 likes in reply to #6 10mo
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gradient_fileTL2Member19 Sep 2025#20

Adding a null result on mass-error checker. I looked, carefully, and found nothing, and null results deserve posting precisely because they never are.

4 likes 10mo
BW
b.wikstromTL220 Sep 2025#21

This follows post #18 rather than contradicting it.

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.

0 likes 10mo
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buffer_sheetTL3Regular22 Sep 2025#22

Thank you — that answers what I came here to find out.

1 like 10mo
PD
p.dialloTL223 Sep 2025#23
h.ramos, post #1: Posting this under the heading it deserves: Second pass at: The mass-error checker and its intended scope Everything below is what sits behind that. Posting a small dataset on mass-error checker. It is mine, it is uncontrolled, and the method is stated so it can be discounted appropriately. What I would like is not agreement but a… Go to post

A note on how mass-error checker gets discussed rather than on mass-error checker itself: the confident posts get the replies and the careful ones get ignored, and the careful ones have been right more often.

11 likes in reply to #1 10mo
BE
bench_entryTL3Regular25 Sep 2025#24
ppm_error, post #6: Right — I had this wrong and I am glad to have read it before it mattered. 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.

I have separated what I observed from what I concluded, which does not always happen.

25 likes in reply to #6 10mo
RI
r.ilungaTL226 Sep 2025#25

On mass-error checker I would separate what is worth knowing from what is worth acting on. The first list is long and the second is short, and conflating them is how threads get heated.

0 likes 10mo
ED
e.dalgleishTL3Regular27 Sep 2025#26

Reporting rather than recommending, on mass-error checker. What happened is above. Whether it should have is a different question and not one I am qualified to answer.

4 likes 10mo
FL
f.lindholmTL229 Sep 2025#27

Sensible. I would want the same detail before I acted on it either.

17 likes 10mo
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integrator_logTL3Regular30 Sep 2025#28
d.bramley, post #10: Worth separating two things that post #7 runs together. The version of mass-error checker that I was taught turned out to be a teaching simplification. Useful, and not true in the way I had assumed it was. Go to post

On post #24 — agreed on the reasoning, with one qualification.

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.

Reporting the observation and leaving the explanation open deliberately.

33 likes in reply to #10 10mo
CM
c.marchettiTL22 Oct 2025#29

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.

Old habit: I write down the expected answer before I calculate it.

1 like 10mo
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MJayawardenaTL33 Oct 2025#30