Van Krevelen Coordinates
Map elemental H/C and O/C ratios into caller-selected Van Krevelen regions.
Description
Van Krevelen coordinates compare elemental hydrogen and oxygen ratios to carbon.
Van Krevelen coordinates compare elemental hydrogen and oxygen ratios to carbon. Here caller boundaries define four simple coordinate regions.1
Map elemental H/C and O/C ratios into caller-selected Van Krevelen regions.
When to use Van Krevelen Coordinates
Use this tool to map elemental H/C and O/C ratios into caller-selected Van Krevelen regions.
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 Van Krevelen Coordinates 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 carbonCount, hydrogenCount, oxygenCount, hcBoundary, ocBoundary using the field table and calculation rules, then run the tool.
- Read hToC, oToC, region. 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 |
|---|---|---|---|
| carbonCount | Carbon count | number | Required |
| hydrogenCount | Hydrogen count | number | Required |
| oxygenCount | Oxygen count | number | Required |
| hcBoundary | Hc boundary | number | Required |
| ocBoundary | Oc boundary | number | Required |
Enter positive carbon and nonnegative hydrogen/oxygen counts with finite ratio boundaries. Return ratios and high/low-H/high/low-O region label using inclusive high-side comparisons. Fractional atom counts are accepted.
H/C=hydrogen/carbon; O/C=oxygen/carbon Units, indexing, boundary conditions and exceptional cases are defined in the calculation rules above.
| Output field | Meaning | Value type |
|---|---|---|
| hToC | H to c | number |
| oToC | O to c | number |
| region | Region | string |
{
"input": {
"carbonCount": 10,
"hydrogenCount": 20,
"oxygenCount": 5,
"hcBoundary": 1,
"ocBoundary": 0.4
},
"output": {
"hToC": 2,
"oToC": 0.5,
"region": "high-H-high-O"
}
}Limitations and assumptions
These regions are caller-defined and are not chemical-class assignments. Formula validity, charge and structural identity are not checked.
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 Double Bond Equivalent: Calculate molecular double-bond equivalents from C/H/N/halogen counts. For a complementary task, use Monoisotopic Formula Mass: Sum neutral monoisotopic mass from C/H/N/O/S/P atomic compositions.
References
-
Van Krevelen Coordinates — tool.io
Similar or alternative tools
- Double Bond Equivalent
Calculate molecular double-bond equivalents from C/H/N/halogen counts.
- Monoisotopic Formula Mass
Sum neutral monoisotopic mass from C/H/N/O/S/P atomic compositions.