MPLUS1 Carbon Estimate

Estimate carbon number from M+1 intensity using a caller-supplied per-carbon isotope contribution.

Description

An M+1 carbon estimate assumes a supplied percentage contribution per carbon atom.

An M+1 carbon estimate assumes a supplied percentage contribution per carbon atom. The ratio gives an approximate, potentially fractional atom count.^[1]

Estimate carbon number from M+1 intensity using a caller-supplied per-carbon isotope contribution.

When to use MPLUS1 Carbon Estimate

Use this tool to estimate carbon number from M+1 intensity using a caller-supplied per-carbon isotope contribution.

Prepare the measured profile, formula counts, upstream model outputs or caller-defined reference criteria requested. Keep paired entries aligned and units, sample basis and preprocessing consistent.

How to use MPLUS1 Carbon Estimate and understand its results

Prepare the measured profile, formula counts, upstream model outputs or caller-defined reference criteria requested. Keep paired entries aligned and units, sample basis and preprocessing consistent.
Enter mPlusZeroIntensity, mPlusOneIntensity, percentMPlusOnePerCarbon using the field table and calculation rules, then run the tool.
Read estimatedCarbonCount. The explanation below defines the units, signs, ordering and any flags or placeholder values.
If the tool reports an input issue, correct the values and run it again. Apply the stated assumptions when interpreting a successfully returned result.

Input field	Meaning	Value type; see rules below	Requirement
mPlusZeroIntensity	M plus zero intensity	number	Required
mPlusOneIntensity	M plus one intensity	number	Required
percentMPlusOnePerCarbon	Percent m plus one per carbon	number	Required

Enter positive monoisotopic intensity, nonnegative M+1 intensity and positive per-carbon contribution. Return estimated count without rounding.

estimatedCarbons=(100 Mplus1/M0)/percentPerCarbon

Units, indexing, boundary conditions and exceptional cases are defined in the calculation rules above.

Output field	Meaning	Value type
estimatedCarbonCount	Estimated carbon count	number

json

{
  "input": {
    "mPlusZeroIntensity": 100,
    "mPlusOneIntensity": 22,
    "percentMPlusOnePerCarbon": 1.1
  },
  "output": {
    "estimatedCarbonCount": 20
  }
}

Limitations and assumptions

Other isotopes, isotope overlap and enrichment are not corrected.

Numeric inputs must be finite. Follow the calculation-specific rules for overflow, underflow and exceptional cases. Missing required fields, extra fields, wrong value types and violations of the calculation rules are input errors.

Alternative or Complementary methods

Use MPLUS2 Isotope Signature: Compare M+2 isotope intensity with caller-provided chlorine/sulfur references. For a complementary task, use Isotope Abundance Correction: Invert a two-isotopologue natural-abundance correction matrix.

References

MPLUS1 Carbon Estimate — tool.io

Similar or alternative tools

MPLUS2 Isotope Signature
Compare M+2 isotope intensity with caller-provided chlorine/sulfur references.
Isotope Abundance Correction
Invert a two-isotopologue natural-abundance correction matrix.