Chromatography Mode Screen

Screen chromatography mode from caller-defined polarity boundaries.

Description

A chromatography-mode screen classifies a supplied polarity score against caller thresholds.

A chromatography-mode screen classifies a supplied polarity score against caller thresholds. An intermediate region receives the mixed-mode label.^[1]

Screen chromatography mode from caller-defined polarity boundaries.

When to use Chromatography Mode Screen

Use this tool to screen chromatography mode from caller-defined polarity boundaries.

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 Chromatography Mode Screen 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 polarityIndex, hilicMinimum, rpMaximum using the field table and calculation rules, then run the tool.
Read suggestedMode, selectionMargin. 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
polarityIndex	Polarity index	number	Required
hilicMinimum	Hilic minimum	number	Required
rpMaximum	Rp maximum	number	Required

Enter finite score and boundaries with HILIC minimum≥RP maximum. HILIC takes priority when both boundaries are equal. Return recommendation and score-minus-HILIC-minimum margin.

HILIC if score≥HILICminimum; RP if score≤RPmaximum; otherwise mixed

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

Output field	Meaning	Value type
suggestedMode	Suggested mode	string
selectionMargin	Selection margin	number

json

{
  "input": {
    "polarityIndex": 0.8,
    "hilicMinimum": 0.7,
    "rpMaximum": 0.3
  },
  "output": {
    "suggestedMode": "HILIC",
    "selectionMargin": 0.10000000000000009
  }
}

Limitations and assumptions

No retention prediction, stationary-phase database or method optimization is supplied.

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 ESI Additive Screen: Check ESI mobile-phase additives against the caller’s validated compatibility list. For a complementary task, use Retention Time Drift: Screen chromatographic retention-time drift against an alignment window.

References

Chromatography Mode Screen — tool.io

Similar or alternative tools

ESI Additive Screen
Check ESI mobile-phase additives against the caller’s validated compatibility list.
Retention Time Drift
Screen chromatographic retention-time drift against an alignment window.