FT-ITC Analysis

FT-ITC Analysis 1.5.0 user manual

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Settings and defaults

Configure shared defaults for display, processing, fitting, and export.

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Preferences... contains General, Processing, Fitting, and Export. Settings labelled as defaults provide starting values for new or reset work. Display settings affect presentation; export settings affect generated tables and figures. Project-specific values stored in a project remain distinct from application preferences. Project and recovery behavior is covered in Installation, files, and projects.

Both desktop applications use the same built-in values for first launch and Restore Defaults, including a 20,000-iteration optimizer limit and 10% automatic concentration SD. Saved custom values remain in effect, including values between or beyond the slider presets. Ordinary Apply also preserves settings that are not shown in that application's Preferences window.

Restore Defaults stages the built-in values in the window. Apply saves the staged values as application preferences. Cancel closes the window without saving staged edits.

General

SettingEffect
Energy unitsSelect Joule or Calories. Displayed values automatically use the base or kilo prefix from the finite central values being shown; empty groups default to kJ or kcal.
Concentration unitShared default unit for concentration entry, parameter display, and supported result-table concentration fields; format-specific data exports use their documented units.
Designer instrumentShared default instrument for the Experiment Designer and its instrument-specific volumes.
Number precisionControls numeric presentation: Strict, Standard, Single decimal, or All decimals. It does not set export decimal places.
Uncertainty displayShared uncertainty presentation: Automatic, Standard deviation, Confidence interval, SD + confidence interval, or None. Automatic uses the confidence interval for a quantity whose stored 95% interval is materially asymmetric around its best-fit value; otherwise it uses SD. This changes presentation, not the underlying fit or calculated uncertainty.
Reference temperature (°C)Temperature used where a result or derived quantity is evaluated at a reference temperature.
Minimum temperature span (°C)Minimum temperature variation required for temperature-dependent result analyses.
Minimum salt span (mM)Minimum ionic-strength variation required for salt-dependent result analyses.
Include buffer in ionic-strength calculationIncludes buffer contribution when ionic strength is calculated.
Check for updates and online resources on launchControls launch-time online checks; it does not disable local analysis.
Confirm remove/delete actionsControls confirmation before remove or delete commands.
Automatically discard injections outside the thermogram rangeControls automatic removal of orphan injections when data are loaded.
Enable autosaveEnables periodic recovery copies.
Interval (minutes)Sets the autosave interval. The built-in default is 5 minutes.
Maximum filesSets the number of autosave files retained. The built-in default is 10 files.
Prompt to recover after an interrupted sessionControls whether the application presents an available autosave recovery after an interrupted session. Recovery prompting is enabled by default.
Open Autosave FolderOpens the folder containing autosave recovery files.

Energy family, concentration unit, number precision, and uncertainty presentation are shared application settings where the corresponding control is available. The energy family does not change internal joule storage or format-specific interchange exports. Automatic display uses kJ or kcal when a value group is empty, zero, non-finite, or at/above the 100-unit threshold; fixed publication/result-export overrides are configured in their respective dialogs.

Processing

SettingEffect
Dilution methodSets the default dilution correction model: MicroCal or Exponential.
Buffer subtractionSets the default buffer-subtraction model: Matched, Linear, or Exp. decay.
Discard integration regions for baselineControls whether existing integration regions are excluded from baseline construction.
Reprocess integrated heats on loadFor .dat and .aff imports, recalculates the injection concentrations and ratios from the imported injection volumes and experiment concentrations. It does not create a thermogram or repeat baseline correction and peak integration.
Point densitySets the default spline point density: Sparse, Balanced, or Dense.
Handle modeSets the default spline handle calculation: Mean or Median in the preferences window.
Allow spline point time dragging by defaultControls whether spline points can be moved in time by default.
Copy integration start with selected regionControls whether copying an integration region also copies its start time.

Processing preferences provide defaults for new processors. Processing values already stored with an experiment are not replaced merely by changing a preference.

Fitting

SettingEffect
Default solverSets the starting optimizer: Nelder-Mead [SIMPLEX] or Levenberg-Marquardt.
Error estimationSets the default uncertainty method: None, Bootstrap residuals, Leave-one-out, or Profile likelihood. The built-in method is Bootstrap residuals.
Bootstrap iterationsSets the number of residual-bootstrap refits. Leave-one-out uses one refit per deletion and profile likelihood does not use this count. The built-in count is 100.
Optimizer toleranceSets the solver tolerance preset: Fast, Relaxed, Balanced, Strict, or Very Strict. The built-in default is Balanced.
Max iterationsSets the maximum number of optimizer iterations. The built-in default is 20,000, both at first launch and after Restore Defaults is applied.
Parameter limitsSets the default parameter-limit policy: Standard, Extended, or No limit.
Use injection-error weighted fittingControls weighting of injection observations by their estimated errors.
Include concentration uncertainty in bootstrapIncludes concentration uncertainty in residual-bootstrap resampling. Leave-one-out keeps concentrations fixed.
Automatic concentration SD (%)Sets the automatic fractional concentration SD used when concentration-uncertainty handling is enabled.
Create single-experiment analysis resultControls creation of an Analysis Result after a usable single-experiment fit. Disabled in the built-in defaults.
Create global analysis resultControls creation of a combined Analysis Result after a usable multiple-experiment fit. Enabled in the built-in defaults.
Auto-open new analysis resultControls whether a newly created result is opened automatically.

Bootstrap method and count are shared fitting defaults; concentration sampling and parameter unlocking apply only to residual bootstrap. Profile updates retain the successful primary fit when profiling is cancelled or fails, and install partial output only under the stored replacement policy. Fit-specific settings captured in an Analysis Result remain part of that result. See Single-experiment fitting for model and uncertainty interpretation.

Automated interpretation access

Without a code, automated interpretation uses the public Default depth. Enter a capability code and choose Verify Access to load the choices granted by that code. Standard and Advanced access show a single Interpretation depth preset selector with choices supplied by the interpretation service (MIST); Administrator access instead shows model and reasoning controls. Preferences show the locally cached account status, label/name, email, access level, quota usage, total prompts, expiration, and most recent request when the service provides them. The cached account summary is displayed immediately and refreshed when Preferences opens; a temporary refresh failure leaves the cached values marked as cached. The code remains masked and is checked again whenever an interpretation is generated. If it expires or is revoked, generation is blocked until the code is replaced or removed to return to the Default setting.

Export

SettingEffect
SelectionSets the default export scope: Selected experiment, Active experiments, or All experiments.
DecimalsSets the number of decimal places in exported numeric tables.
Export baseline-corrected dataIncludes baseline-corrected data in data exports.
Export fit points with peaksIncludes fitted peak points with exported peak data.
Molar ratioIncludes molar-ratio values in exported tables.
Injection infoIncludes injection volume, delay, peak error, integration length, and temperature columns.
ConcentrationsIncludes cell and syringe concentration columns.
Included stateIncludes the injection-inclusion state.
Peak heatsIncludes integrated peak heats.
Fit valuesIncludes fitted values.
Width cm and Height cmSet the default final-figure dimensions. The built-in dimensions are 6.5 × 10 cm.
Publication fontSelects the publication figure font where the platform provides this selector.
Show residual graphIncludes the residual graph in final figures.
Show residual graph gapIncludes the gap separating residual and fit panels.
Unify residual graph axisUses a common residual-axis scale across applicable panels.
Fit lineSets fit-line smoothing: Smooth, Spline, or Linear.
Show parameter box by defaultIncludes the parameter information box in new final figures.
Show experiment details by defaultIncludes experiment metadata in the figure information box.
Show model info by defaultIncludes model information in the figure information box.
Auto axes ignore excluded/bad pointsExcludes points marked excluded or bad when automatic axes are calculated.
Thermodynamic parametersIncludes thermodynamic parameters in final-figure information.
Offset parameterIncludes the fit offset in final-figure information.
Derived parametersIncludes derived parameters in final-figure information.
TemperatureIncludes temperature in final-figure information.
ConcentrationsIncludes concentrations in final-figure information.
Injection delayIncludes injection delay in final-figure information.
InstrumentIncludes instrument information in final-figure information.
AttributesIncludes experiment attributes in final-figure information and limits their display to Used in analysis, All, or None.

Export preferences affect newly generated exports and figure defaults; they do not rewrite an existing export or a stored figure configuration. See Figures and export for output formats and units.