Class Chromatogram

Constructors

constructor

new Chromatogram(times, series): Chromatogram
Parameters
- times: number[]
  Array of time points.
- series: {
  [key: string]: ChromatogramSeriesData;
  }
  Dictionary of series.
  - [key: string]: ChromatogramSeriesData
Returns Chromatogram
- Defined in chromatography.d.ts:349

Accessors

firstTime

get firstTime(): number
Returns the first time value.

Returns number
- Defined in chromatography.d.ts:420

lastTime

get lastTime(): number
Returns the last time value.

Returns number
- Defined in chromatography.d.ts:425

length

get length(): number
Returns the number of time points.

Returns number
- Defined in chromatography.d.ts:357

Methods

addSeries

addSeries(seriesName, data, options?): Chromatogram
Add a new series.
Parameters
- seriesName: string
  Name of the series to add.
- data: ChromatogramSeriesData
  Series data.
- Optional options: AddSeriesOptions
Returns Chromatogram
- Defined in chromatography.d.ts:399

applyLockMass

applyLockMass(mfs, options?): LockMassReferenceUsed
Recalculates series for GC/MS with lock mass.
Parameters
- mfs: string | string[]
  Reference molecular formula(s).
- Optional options: ApplyLockMassOptions
Returns LockMassReferenceUsed
- Defined in chromatography.d.ts:562

calculateBpc

calculateBpc(options?): Chromatogram
Calculate the base peak chromatogram (BPC) and save it in the "bpc" series.
Parameters
- Optional options: CalculateOptions
Returns Chromatogram
- Defined in chromatography.d.ts:476

calculateEic

calculateEic(targetMass, options?): ChromatogramSeries1D
Calculate the extracted ion chromatogram (EIC) and save it in a new series.
Parameters
- targetMass: number | number[]
  Mass or masses for which to extract the spectrum.
- Optional options: CalculateForMassOptions
Returns ChromatogramSeries1D
- The created series.
- Defined in chromatography.d.ts:484

calculateForMF

calculateForMF(targetMF, options?): ChromatogramSeries1D
Calculate mass spectrum by filtering for a molecular formula.
Parameters
- targetMF: string
  MF for which to extract the spectrum.
- Optional options: CalculateForMFOptions
Returns ChromatogramSeries1D
- The created series.
- Defined in chromatography.d.ts:495

calculateLength

calculateLength(seriesName, options?): Chromatogram
Calculate length (number of points of each related information) and save it in the "length" series.
Parameters
- seriesName: string
  Name of the series to make calculation on. It must be a 2D series.
- Optional options: CalculateOptions
Returns Chromatogram
- Defined in chromatography.d.ts:470

calculateTic

calculateTic(options?): Chromatogram
Calculate the "tic" series from the "ms" one.
Parameters
- Optional options: CalculateOptions
Returns Chromatogram
- Defined in chromatography.d.ts:463

copy

copy(): Chromatogram
Returns a copy of the chromatogram.

Returns Chromatogram
- Defined in chromatography.d.ts:535

deconvolution

deconvolution(options?): DeconvolutionResult
Performing non-negative matrix factorization solving argmin_(A >= 0, S >= 0) 1 / 2 * ||Y - AS||_2^2 + lambda * ||S||_1
Parameters
- Optional options: DeconvolutionOptions
Returns DeconvolutionResult
- Defined in chromatography.d.ts:579

deleteSeries

deleteSeries(seriesName): Chromatogram
Delete a series.
Parameters
- seriesName: string
Returns Chromatogram
- Defined in chromatography.d.ts:392

filter

filter(callback, options?): Chromatogram
Will filter the entries based on the index and time.
Parameters
- callback: ((index, time) => boolean)
  - - (index, time): boolean
    - Parameters
      index: number
      time: number
      Returns boolean
- Optional options: FilterOptions
Returns Chromatogram
- Defined in chromatography.d.ts:448

getClosestData

getClosestData<DataType>(time, options?): GetClosestDataResult<DataType>
Returns the closest mass spectrum to a specific retention time
Type Parameters
- DataType = number[]
Parameters
- time: number
  Retention time
- Optional options: GetClosestDataOptions
Returns GetClosestDataResult<DataType>
- Defined in chromatography.d.ts:527

getClosestTime

getClosestTime(time): number
Returns the index of the closest real time to the specified one.
Parameters
- time: number
  Retention time.
Returns number
- Time index.
- Defined in chromatography.d.ts:521

getMzVsTimesMatrix

getMzVsTimesMatrix(range): any
Return the submatrix, times, and mass x axis for each range
Parameters
- range: ChromatogramRange
Returns any
- Defined in chromatography.d.ts:586

getPeaks

getPeaks(options?): ChromatogramPeak[]
Apply the GSD peak picking algorithm.
Parameters
- Optional options: GetPeaksOptions
Returns ChromatogramPeak[]
- List of GSD objects
- Defined in chromatography.d.ts:458

getSeries

getSeries(seriesName): ChromatogramSeries<number[] | number[][][]>
Find the series from its name.
Parameters
- seriesName: string
  Name of the series.
Returns ChromatogramSeries<number[] | number[][][]>
- Defined in chromatography.d.ts:363

getSeries1D

getSeries1D(seriesName): ChromatogramSeries1D
Find the series from its name. Throws an error if it is not a 1D series.
Parameters
- seriesName: string
Returns ChromatogramSeries1D
- Defined in chromatography.d.ts:370

getSeries2D

getSeries2D(seriesName): ChromatogramSeries2D
Find the series from its name. Throws an error if it is not a 2D series.
Parameters
- seriesName: string
Returns ChromatogramSeries2D
- Defined in chromatography.d.ts:377

getSeriesNames

getSeriesNames(): string[]
Returns the names of all series.

Returns string[]
- Defined in chromatography.d.ts:382

getTimes

getTimes(): number[]
Returns the time values.

Returns number[]
- Defined in chromatography.d.ts:430

hasMass

hasMass(): boolean
Returns whether the chromatogram has an "ms" series.

Returns boolean
- Defined in chromatography.d.ts:387

hasSeries

hasSeries(seriesName): boolean
Returns whether the series exists.
Parameters
- seriesName: string
  Name of the series to check.
Returns boolean
- Defined in chromatography.d.ts:409

integrate

integrate(ranges, options?): IntegrateResult[]
Returns an array containing the integral of various ranges
Parameters
- ranges: ChromatogramRange[]
- Optional options: IntegrateOptions
Returns IntegrateResult[]
- Defined in chromatography.d.ts:505

meanFilter

meanFilter(seriesName, options?): ChromatogramSeries2D
Filter the given 2D series based on it's median value.
Parameters
- seriesName: string
  Name of the series to filter.
- Optional options: MeanFilterOptions
Returns ChromatogramSeries2D
- Defined in chromatography.d.ts:542

merge

merge(options?): MergeResult
Returns a mass spectrum corresponding to the merge of a range.
Parameters
- Optional options: MergeOptions
Returns MergeResult
- Defined in chromatography.d.ts:514

percentageFilter

percentageFilter(seriesName, options?): ChromatogramSeries2D
Filter the given 2D series based on the percentage of the highest value
Parameters
- seriesName: string
  Name of the series to filter.
- Optional options: PercentageFilterOptions
Returns ChromatogramSeries2D
- Defined in chromatography.d.ts:552

requiresSeries

requiresSeries(seriesName): void
Throws an error if the series does not exist.
Parameters
- seriesName: string
  Name of the series to check.
Returns void
- Defined in chromatography.d.ts:415

rescaleTime

rescaleTime(conversionFunction): Chromatogram
Modifies the time applying the conversion function.
Parameters
- conversionFunction: ((time) => number)
  - - (time): number
    - Parameters
      time: number
      Returns number
Returns Chromatogram
- Defined in chromatography.d.ts:442

setTimes

setTimes(times): Chromatogram
Assign the time values.
Parameters
- times: number[]
  New time values.
Returns Chromatogram
- Defined in chromatography.d.ts:436

toJSON

toJSON(): {
    series: {
        [key: string]: {
            data: ChromatogramSeriesData;
            meta?: object;
        };
    };
    times: number[];
}
Returns a serializable representation of the chromatogram.

Returns {
    series: {
        [key: string]: {
            data: ChromatogramSeriesData;
            meta?: object;
        };
    };
    times: number[];
}
- series: {
      [key: string]: {
          data: ChromatogramSeriesData;
          meta?: object;
      };
  }
  - [key: string]: {
    data: ChromatogramSeriesData;
    meta?: object;
    }
    - data: ChromatogramSeriesData
    - Optional meta?: object
- times: number[]
- Defined in chromatography.d.ts:570

Class Chromatogram

Index

Constructors

Accessors

Methods

Constructors

constructor

Parameters

times: number[]

series: { [key: string]: ChromatogramSeriesData; }

[key: string]: ChromatogramSeriesData

Returns Chromatogram

Accessors

firstTime

Returns number

lastTime

Returns number

length

Returns number

Methods

addSeries

Parameters

seriesName: string

data: ChromatogramSeriesData

Optional options: AddSeriesOptions

Returns Chromatogram

applyLockMass

Parameters

mfs: string | string[]

Optional options: ApplyLockMassOptions

Returns LockMassReferenceUsed

calculateBpc

Parameters

Optional options: CalculateOptions

Returns Chromatogram

calculateEic

Parameters

targetMass: number | number[]

Optional options: CalculateForMassOptions

Returns ChromatogramSeries1D

calculateForMF

Parameters

targetMF: string

Optional options: CalculateForMFOptions

Returns ChromatogramSeries1D

calculateLength

Parameters

seriesName: string

Optional options: CalculateOptions

Returns Chromatogram

calculateTic

Parameters

Optional options: CalculateOptions

Returns Chromatogram

copy

Returns Chromatogram

deconvolution

Parameters

Optional options: DeconvolutionOptions

Returns DeconvolutionResult

deleteSeries

Parameters

seriesName: string

Returns Chromatogram

filter

Parameters

callback: ((index, time) => boolean)

Parameters

index: number

time: number

Returns boolean

Optional options: FilterOptions

Returns Chromatogram

getClosestData

Type Parameters

DataType = number[]

Parameters

time: number

Optional options: GetClosestDataOptions

Returns GetClosestDataResult<DataType>

series: {
[key: string]: ChromatogramSeriesData;
}

`Optional` options: AddSeriesOptions

`Optional` options: ApplyLockMassOptions

`Optional` options: CalculateOptions

`Optional` options: CalculateForMassOptions

`Optional` options: CalculateForMFOptions

`Optional` options: CalculateOptions

`Optional` options: CalculateOptions

`Optional` options: DeconvolutionOptions

`Optional` options: FilterOptions

`Optional` options: GetClosestDataOptions

`Optional` options: GetPeaksOptions

`Optional` options: IntegrateOptions

`Optional` options: MeanFilterOptions

`Optional` options: MergeOptions

`Optional` options: PercentageFilterOptions

Returns {
series: {
[key: string]: {
data: ChromatogramSeriesData;
meta?: object;
};
};
times: number[];
}