NMR Bucket Integrals

Bin NMR spectral integrals by configurable chemical-shift width.

Description

NMR bucketing groups integrals into equal-width chemical-shift intervals.

NMR bucketing groups integrals into equal-width chemical-shift intervals. A floor rule includes a left boundary and excludes its right boundary.^[1]

Bin NMR spectral integrals by configurable chemical-shift width.

When to use NMR Bucket Integrals

Use this tool to bin NMR spectral integrals by configurable chemical-shift width.

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 NMR Bucket Integrals 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 chemicalShiftsPpm, integrals, bucketWidthPpm, originPpm using the field table and calculation rules, then run the tool.
Read bucketIndexes, bucketIntegrals. 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
chemicalShiftsPpm	Chemical shifts ppm	list of number	Required
integrals	Integrals	list of number	Required
bucketWidthPpm	Bucket width ppm	number	Required
originPpm	Origin ppm	number	Required

Enter nonempty aligned finite shifts and nonnegative integrals, positive width and finite origin. Require maximum minus minimum index≤10000. Return each input’s integer bucket index and a contiguous integral array from minimum through maximum index, inserting zero for gaps.

index_i=floor((shift_i−origin)/width); bucket_j=Σ integral_i assigned to j

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

Output field	Meaning	Value type
bucketIndexes	Bucket indexes	list of number
bucketIntegrals	Bucket integrals	list of number

json

{
  "input": {
    "chemicalShiftsPpm": [
      0.01,
      0.03,
      0.07
    ],
    "integrals": [
      2,
      4,
      6
    ],
    "bucketWidthPpm": 0.04,
    "originPpm": 0
  },
  "output": {
    "bucketIndexes": [
      0,
      0,
      1
    ],
    "bucketIntegrals": [
      6,
      6
    ]
  }
}

Limitations and assumptions

No spectrum integration or alignment is performed. The integral array starts at the minimum returned index, which need not be zero.

Numeric inputs must be finite. Follow the calculation-specific rules for overflow, underflow and exceptional cases. Lists are limited to 100,000 entries; the rules above may require smaller limits. Missing required fields, extra fields, wrong value types and violations of the calculation rules are input errors.

Alternative or Complementary methods

Use NMR Reference Offset: Re-reference NMR chemical shifts to observed TMS zero. For a complementary task, use TIC Signal Normalization: Scale a peak-area vector to a supplied total ion current.

References

NMR Bucket Integrals — tool.io

Similar or alternative tools

NMR Reference Offset
Re-reference NMR chemical shifts to observed TMS zero.
TIC Signal Normalization
Scale a peak-area vector to a supplied total ion current.