From 80a67b2586ec66b22b542992078945cee49c6efc Mon Sep 17 00:00:00 2001 From: david Date: Mon, 13 Feb 2017 17:35:38 +0100 Subject: [PATCH] Refactor SignalDetection;Quantification,Chargestate Chargestate: add poission based isotopic cluster estimation SignalDetection: add Second Deviation based Centroidisation, add Module Padding, add Module Care with Helpferfunctions --- BioFSharp.VC.db | Bin 13934592 -> 13934592 bytes BioFSharp.sln | 2 +- docs/content/ChargeStateDetermination.fsx | 19 +- src/BioFSharp.Mz/ChargeState.fs | 87 ++- src/BioFSharp.Mz/Quantification.fs | 70 +- src/BioFSharp.Mz/SignalDetection.fs | 857 ++++++++++++---------- src/BioFSharp/Elements.fs | 10 +- 7 files changed, 555 insertions(+), 490 deletions(-) diff --git a/BioFSharp.VC.db b/BioFSharp.VC.db index f47ac02dab5c59a930be9abf32b3a357742544f1..7f11aa80bfccf4d57d9b01ffe9a9d71f8260f636 100644 GIT binary patch delta 472348 zcmeF)cYGB^+dux9os;DB6M85@fY2c%^bR2b5+Ec%fKU%zP;aF@^W69MzJK?l{_*{JUe3Jt+SxsQcV@25VeFC1!DI3N 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_17\IsotopicDistribution.fsx = ..\..\..\Documents\BioInfo\isotopic distribution _17\IsotopicDistribution.fsx + docs\content\ChargeStateDetermination.fsx = docs\content\ChargeStateDetermination.fsx docs\content\Formula.fsx = docs\content\Formula.fsx docs\content\index.fsx = docs\content\index.fsx docs\content\PeptideLookUp.fsx = docs\content\PeptideLookUp.fsx diff --git a/docs/content/ChargeStateDetermination.fsx b/docs/content/ChargeStateDetermination.fsx index e04f4d85..5eb53e3c 100644 --- a/docs/content/ChargeStateDetermination.fsx +++ b/docs/content/ChargeStateDetermination.fsx @@ -8,7 +8,7 @@ #r "../../bin/BioFSharp.IO.dll" #r "../../bin/MathNet.Numerics.dll" #r "../../bin/MathNet.Numerics.FSharp.dll" - +#r "../../packages/build/FSharp.Plotly/lib/net40/Fsharp.Plotly.dll" (** Charge state determination ========================== @@ -27,7 +27,7 @@ open BioFSharp.Mz open BioFSharp.IO open MathNet.Numerics open FSharp.Care - +open FSharp.Plotly ///Returns the first entry of a examplary mgf File let ms1DataTest = Mgf.readMgf (__SOURCE_DIRECTORY__ + "/data/ms1Example.mgf") @@ -86,7 +86,7 @@ window of a user given width centered around a user given m/z value. /// Returns a tuple of float arrays (mzData[]*intensityData[]) containing only the centroids in a /// window of a user given width centered around a user given m/z value. let centroidsInWindow = - SignalDetection.windowToCentroidBy (SignalDetection.Wavelet.toSNRFilteredCentroid 0.1 30.) ms1DataTest.Mass ms1DataTest.Intensity 7.5 ms2PrecursorMZ + SignalDetection.windowToCentroidBy (SignalDetection.Wavelet.toCentroid 0.1 50. 30.) ms1DataTest.Mass ms1DataTest.Intensity 7.5 ms2PrecursorMZ (** Returns a list of assigned chargestates sorted by their score. @@ -104,10 +104,17 @@ significance level /// significance level let testedItems = putativeCharges - |> List.map (fun assCh -> ChargeState.createTestedItem assCh (ChargeState.empiricalPValueOf initGen (assCh.SubSetLength ,float assCh.Charge) assCh.MZChargeDev )) + |> List.map (fun assCh -> ChargeState.createTestedItem assCh (ChargeState.empiricalPValueOfSim initGen (assCh.SubSetLength ,float assCh.Charge) assCh.MZChargeDev )) |> ChargeState.removeSubSetsOfBestHit |> List.filter (fun item -> item.PValue < 0.05) |> List.map (fun testedI -> testedI.TestedObject) - - + |> List.map (fun testedI -> + let normPeaks = + ChargeState.normalizePeaksByIntensitySum testedI.Peaks + let poissEst = + let tmp = + ChargeState.poissonEstofMassTrunc ChargeState.n15MassToLambda normPeaks.Length testedI.PutMass + tmp + ChargeState.kullbackLeiblerDivergenceOf normPeaks poissEst + ) diff --git a/src/BioFSharp.Mz/ChargeState.fs b/src/BioFSharp.Mz/ChargeState.fs index 21e24f68..27bc3ebd 100644 --- a/src/BioFSharp.Mz/ChargeState.fs +++ b/src/BioFSharp.Mz/ChargeState.fs @@ -46,12 +46,12 @@ module ChargeState = DistanceRealTheoPeakSpacing : float list SubSetLength : int StartPeakIntensity : float - PeakSourcePositions : Set + Peaks : Set } - let createAssignedCharge precMZ charge putMass mZChargeDev score distanceRealTheoPeakSpacing subSetLength startPeakIntensity peakSourcePositions= { + let createAssignedCharge precMZ charge putMass mZChargeDev score distanceRealTheoPeakSpacing subSetLength startPeakIntensity peaks= { PrecMZ=precMZ; Charge=charge; PutMass=putMass; MZChargeDev=mZChargeDev; Score=score;DistanceRealTheoPeakSpacing=distanceRealTheoPeakSpacing; - SubSetLength=subSetLength; StartPeakIntensity=startPeakIntensity; PeakSourcePositions=peakSourcePositions } + SubSetLength=subSetLength; StartPeakIntensity=startPeakIntensity; Peaks=peaks } type TestedItem<'a> = { TestedObject: 'a @@ -64,7 +64,7 @@ module ChargeState = /// Returns Index of the highestPeak flanking a given mzValue let idxOfHighestPeakBy (mzData: float []) (intensityData: float []) mzValue = let idxHigh = - mzData |> Array.tryFindIndex (fun x -> x > mzValue) // faster as binary search + mzData |> Array.tryFindIndex (fun x -> x > mzValue) // faster as binary search let idxLow = match idxHigh with | None -> Some (mzData.Length-1) @@ -78,8 +78,15 @@ module ChargeState = else if intensityData.[idxLow.Value] > intensityData.[idxHigh.Value] then idxLow.Value - else idxHigh.Value - + else idxHigh.Value + + /// Returns Index of the highestPeak flanking a given mzValue + let idxOfClosestPeakBy (mzData: float []) (intensityData: float []) mzValue = + mzData + |> Array.mapi (fun i x -> abs (x - mzValue), i) // faster as binary search + |> Array.minBy (fun (value,idx) -> value) + |> fun (value,idx) -> idx + /// Returns a Collection of MZIntensityPeaks, The Collection starts with the first Element on the right side of the startIdx. /// and ends either with the last element of the mzIntensityArray or when the MzDistance to the highest Peak exceeds /// the given windowwidth. @@ -102,7 +109,7 @@ module ChargeState = loop (count+1) ((createPeak (mzData.[count]-startPkMZ) (intensityData.[count] / startPkInt) )::accmz) mzData intensityData else loop (count+1) accmz mzData intensityData loop (startIdx+1) [] mzData intensityData - |> fun sourceSet -> startPkInt , createPutativeIsotopeCluster sourceSet (sourceSet.Length+1) (sourceSet.Length+1) //the length must be raised by 1 because the first element (0.,1.) is left out from the collection + |> fun sourceSet -> startPkInt , createPutativeIsotopeCluster sourceSet (sourceSet.Length+1) (sourceSet.Length+1) //the length must be raised by 1 because the first element (0.,1.) is left out from the collection else 0., createPutativeIsotopeCluster [] 0 0 /// Creates the PowerSet of a given Collection of MZIntensityPeaks. Adds a StartPeak with the relative Position 0 and the @@ -119,7 +126,7 @@ module ChargeState = |> List.map (fun subSet -> createPutativeIsotopeCluster subSet putCluster.SourceSetLength subSet.Length) /// Calculates the mzDistances of a List of MzIntensityPeaks - let mzDistancesOf (mzIntensityPeaks: PeakList<_>) = //TODO: calc Slope; times Slope changed: Timo fragen ob gewollt. + let mzDistancesOf (mzIntensityPeaks: PeakList<_>) = //TODO: calc Slope; times Slope changed let rec innerF acc (mzIntensityPeaks: PeakList<_>) = match mzIntensityPeaks with | [] -> acc @@ -202,23 +209,31 @@ module ChargeState = /// Returns the empirically determined PValue. The PValue is the quotient of simulated mzChargeDeviations lower than the mzChargeDeviation /// observed divided by their total number - let empiricalPValueOf initGenerateMzSpecDevWithMemF (nrOfPeaksInSubSet,charge) score = //TODO nrOfPeaks,charge score in parameter + let empiricalPValueOfSim initGenerateMzSpecDevWithMemF (nrOfPeaksInSubSet,charge) score = //TODO nrOfPeaks,charge score in parameter let generateMzSpecDev = initGenerateMzSpecDevWithMemF (nrOfPeaksInSubSet,charge) let numerator = (generateMzSpecDev |> Array.tryFindIndex (fun x -> x > score)) match numerator with | Some x -> (float x) / float generateMzSpecDev.Length | None -> 1. + /// Returns the empirically determined PValue. The PValue is the quotient of simulated mzChargeDeviations lower than the mzChargeDeviation + /// observed divided by their total number + let empiricalPValueOf distribution (nrOfPeaksInSubSet,charge) score = //TODO nrOfPeaks,charge score in parameter + let numerator = (distribution |> Array.tryFindIndex (fun x -> x > score)) + match numerator with + | Some x -> (float x) / float distribution.Length + | None -> 1. + /// Returns list of putative precursorChargeStates along with Properties used for evaluation. let putativePrecursorChargeStatesBy (chargeDeterminationParams: ChargeDetermParams) (mzData: float []) (intensityData: float []) (precursorMZ:float) = - let (startPeakIntensity,originSet) = getRelPeakPosInWindowBy (mzData: float []) (intensityData: float []) chargeDeterminationParams.Width chargeDeterminationParams.MinIntensity chargeDeterminationParams.DeltaMinIntensity (idxOfHighestPeakBy (mzData: float []) (intensityData: float []) precursorMZ) + let (startPeakIntensity,originSet) = getRelPeakPosInWindowBy (mzData: float []) (intensityData: float []) chargeDeterminationParams.Width chargeDeterminationParams.MinIntensity chargeDeterminationParams.DeltaMinIntensity (idxOfClosestPeakBy (mzData: float []) (intensityData: float []) precursorMZ) originSet |> powerSetOf |> List.filter (fun subSet -> subSet.SubSetLength > 1) |> List.map (fun subSet -> - let peakPos = subSet.Peaks - - |> Set.ofList + let peakPos = + subSet.Peaks + |> Set.ofList let interPeakDistances = mzDistancesOf subSet.Peaks let meanInterPeakDistances = MathNet.Numerics.Statistics.Statistics.Mean interPeakDistances let assignedCharge = getChargeBy chargeDeterminationParams meanInterPeakDistances @@ -233,7 +248,7 @@ module ChargeState = ) |> List.sortBy (fun assignedCharge -> assignedCharge.Score) |> List.distinctBy (fun assignedCharge -> assignedCharge.Charge) - + /// Returns the StandardDeviation of the PeakDistances let peakPosStdDevBy (putativeChargeStates: AssignedCharge list) = putativeChargeStates @@ -246,7 +261,7 @@ module ChargeState = let rec loop bestSet acc (assignedCharges: TestedItem list) = match assignedCharges with | [] -> (bestSet::acc) |> List.sortBy (fun x -> x.TestedObject.Score) - | h::tail -> match Set.isSuperset bestSet.TestedObject.PeakSourcePositions h.TestedObject.PeakSourcePositions with + | h::tail -> match Set.isSuperset bestSet.TestedObject.Peaks h.TestedObject.Peaks with | false -> loop bestSet (h::acc) tail | true -> loop bestSet acc tail if assignedCharges = [] then @@ -256,18 +271,44 @@ module ChargeState = loop bestSet [] assignedCharges /// - let n14MassToLambda mass = mass * 0.0005671631116 - 0.02288968462 + let normalizePeaksByIntensitySum (peaks: Set) = + let tmp = peaks |> Set.toArray + let sumOfIntensities = + tmp |> Array.sumBy (fun x -> x.Intensity) + tmp + |> Array.map (fun x -> x.Intensity / sumOfIntensities) /// - let n15MassToLambda mass = mass * 0.000509870824 - 0.01740245183 + let n14MassToLambda mass = mass * 0.0005903277935 - 0.03542317929 + /// + let n15MassToLambda mass = mass * 0.0005306674223 - 0.03184171518 + /// let poissonProb lambda xValue = - (( lambda ** xValue) / MathNet.Numerics.SpecialFunctions.Factorial (int xValue) ) * exp(-lambda) + ( ( lambda ** xValue) / MathNet.Numerics.SpecialFunctions.Factorial (int xValue) ) * exp(-lambda) /// - let poissonEstofMass (massToLambda: float -> float) (limit:int) mass = - [|0. .. (float limit)|] - |> Array.map (poissonProb (massToLambda mass)) - - + let poissonEstofMassTrunc (massToLambda: float -> float) (limit:int) mass = + let tmp = + [|for i=0. to float limit-1. do + yield poissonProb (massToLambda mass) i + |] + let SumOfProb = + tmp |> Array.sum + tmp + |> Array.map (fun x -> x / SumOfProb) + + /// + let kullbackLeiblerDivergenceOf (qTo:float []) (p:float []) = + if qTo.Length <> p.Length then None + else + let divergence = + Array.fold2 (fun acc qY pY -> + qY + |> (/) pY + |> log + |> (*) pY + |> (+) acc + ) 0. qTo p + Some divergence diff --git a/src/BioFSharp.Mz/Quantification.fs b/src/BioFSharp.Mz/Quantification.fs index c9f1dcdd..2509fd72 100644 --- a/src/BioFSharp.Mz/Quantification.fs +++ b/src/BioFSharp.Mz/Quantification.fs @@ -93,7 +93,16 @@ module Quantification = createGausParams amplitude meanX std fwhm module Fitting = - + + /// + let standardErrorOfPrediction dOF (model:float []) (data:float []) = + let n = data.Length-1 |> float + match n with + | x when x > dOF -> + let sumOfResSq = Array.fold2 (fun acc yReal yPred -> acc + ((yPred-yReal)**2.) ) 0.0 data model + sqrt( (sumOfResSq / (n - dOF))) + | _ -> -1. + /// type Model = { @@ -275,65 +284,6 @@ module Quantification = paramsAtIteration.[paramsAtIteration.Count-1] - /// Returns a parameter vector as a possible solution for linear least square based nonlinear fitting of a given dataset (xData, yData) with a given - /// model function. - let gaussNewtonSolver' (model: Model) (solverOptions: SolverOptions) (xData: float[]) (yData: float []) (paramsAtIteration: ResizeArray<_>) = - - let mutable anotherIteration = true - /// Number of Parameters of modelFunction - let paramCount = solverOptions.InitialParamGuess.Length - let dataPointCount = xData.Length - - let currentParamGuess = new DenseVector(solverOptions.InitialParamGuess) - let newParamGuess = new DenseVector(paramCount) - - let mutable currentValueRSS = 0.0 - let mutable newValueRSS = 0.0 - /// - currentValueRSS <- getRSS model dataPointCount xData yData currentParamGuess - -// while (anotherIteration = true) do - - let jacobian = new DenseMatrix(dataPointCount, paramCount) - let residualVector = new DenseVector(dataPointCount) - - /// - getJacobianOf model dataPointCount xData currentParamGuess jacobian |> ignore - - /// - getResidualVector model dataPointCount xData yData currentParamGuess residualVector |> ignore - jacobian,residualVector - /// -// let step = jacobian.Transpose().Multiply(jacobian).Cholesky().Solve(jacobian.Transpose().Multiply(residualVector)) -// -// /// -// currentParamGuess.Subtract(step, newParamGuess) -// -// /// -// newValueRSS <- getRSS model dataPointCount xData yData newParamGuess -// -// /// -// paramsAtIteration.Add(newParamGuess) |> ignore -// -// /// -// anotherIteration <- shouldTerminate currentValueRSS newValueRSS paramsAtIteration.Count currentParamGuess newParamGuess solverOptions -// -// /// -// newParamGuess.CopyTo currentParamGuess -// -// /// -// currentValueRSS <- newValueRSS - -// paramsAtIteration.[paramsAtIteration.Count-1] - - let standardErrorOfPrediction dOF (model:float []) (data:float []) = - let n = data.Length-1 |> float - match n with - | x when x > dOF -> - let sumOfResSq = Array.fold2 (fun acc yReal yPred -> acc + ((yPred-yReal)**2.) ) 0.0 data model - sqrt( (sumOfResSq / (n - dOF))) - | _ -> -1. - module Table = diff --git a/src/BioFSharp.Mz/SignalDetection.fs b/src/BioFSharp.Mz/SignalDetection.fs index 94c6f999..e0a417f1 100644 --- a/src/BioFSharp.Mz/SignalDetection.fs +++ b/src/BioFSharp.Mz/SignalDetection.fs @@ -16,47 +16,209 @@ module SignalDetection = open BioFSharp.Mz.PeakArray - module Wavelet = - + module Filtering = - type RidgeLine = { - Col: int - Row: int - } + open FSharp.Care + open FSharp.Care.Collections + open MathNet.Numerics + open MathNet.Numerics.LinearAlgebra - let createRidgeLine col row = {Col=col; Row=row} + /// Smooth (and optionally differentiate) data with a Savitzky-Golay filter. + /// The Savitzky-Golay filter is a type of low-pass filter and removes high frequency noise from data. + // Parameters + // ---------- + // data : array_like, shape (N,) + // the values of the time history of the signal. + // window_size : int + // the length of the window. Must be an odd integer number. + // order : int + // the order of the polynomial used in the filtering. + // Must be less then `window_size` - 1. + // deriv: int + // the order of the derivative to compute (default = 0 means only smoothing) + // + // The Savitzky-Golay is a type of low-pass filter, particularly suited for smoothing noisy data. + // The main idea behind this approach is to make for each point a least-square fit with a + // polynomial of high order over a odd-sized window centered at the point. + let savitzky_golay (window_size:int) (order:int) deriv rate (data:float[]) = - type peakDetermParameter = { - MZTol : float - SNRThreshold : float - } + /// Calculates the pseudo inverse of the matrix + let pseudoInvers (matrix:#Matrix) = + if matrix.RowCount > matrix.ColumnCount then + // Pseudo Inverse (A rows > columns) + matrix.QR().Solve(DenseMatrix.identity(matrix.RowCount)) + else + // Pseudo Inverse (A rows < columns): + matrix.Transpose().QR().Solve(DenseMatrix.identity(matrix.ColumnCount)).Transpose() + + /// + let correlate_valid (x:Vector) (y:Vector) = + if x.Count >= y.Count then + vector [x * y] + else + let n = x.Count + vector [ for i=1 to y.Count-n do + yield x * y.[i..i+n-1] ] + + + if window_size % 2 <> 1 || window_size < 1 then + failwith "window_size size must be a positive odd number" + if window_size < order + 2 then + failwith "window_size is too small for the polynomials order" + //let order_range = [0..order] + let half_window = (window_size - 1) / 2 + // precompute coefficients + let b = [|for colI=0 to order do + for k= -half_window to half_window do yield float(k)**float(colI)|] + |> DenseMatrix.raw (half_window*2 + 1) (order+1) - let createPeakDetermParameter mzTol snrThreshold = { - MZTol=mzTol; SNRThreshold=snrThreshold - } + let m = (pseudoInvers b).Row(deriv) * ((float(rate)**float(deriv)) * SpecialFunctions.Factorial(deriv)) + //pad the signal at the extremes with values taken from the signal itself + + let firstvals = + let length = half_window + 1 + Array.init length (fun i -> + data.[0] - (abs data.[length-i] - data.[0])) + + let lastvals = + Array.init half_window (fun i -> + data.[data.Length-1] - (abs data.[data.Length-(2+i)] - data.[data.Length-1]) ) + + let y = + Array.concat [firstvals; data; lastvals;] |> DenseVector.raw + + correlate_valid m y + + module Care = + + /// + type Extrema = + | None = 0 + | Positive = 1 + | Negative = 2 + + /// + let getColLowBound (xData: float[]) centerIdx mzTol = + let rec loop (xData: float []) center i mzTol = + if i <= 0 then 0 + else + match (xData.[center] - xData.[i]) with + | x when x >= mzTol -> i+1 + | x when x <= mzTol -> loop xData center (i-1) mzTol + loop xData centerIdx (centerIdx-1) mzTol + + /// + let getColHighBound (xData: float []) centerIdx mzTol = + let rec loop (xData: float []) center i mzTol = + if i >= xData.Length-1 then xData.Length-1 + else + match xData.[i] - xData.[center] with + | x when x >= mzTol -> i-1 + | x when x <= mzTol -> loop xData center (i+1) mzTol + loop xData centerIdx (centerIdx+1) mzTol + + /// + let calc targetX state currentX currentY = + let m,i = state + (m+currentX*currentY,i+currentY) + + + /// Returns a collection local maxima. Attention: The algorithm is very sensitive to noise and behaves irregulary for negative Y-values. + let localMaxima yThreshold (xData:float[]) (smoothYData:float[]) = + if xData.Length <= 5 then [||] + else + [|for i = 3 to xData.Length-3 do + // Peak must be concave in the interval [i-2 .. i+2] and exheat a yThreshold + if (smoothYData.[i] > yThreshold && smoothYData.[i] > smoothYData.[i - 1] && smoothYData.[i] > smoothYData.[i + 1] + && smoothYData.[i - 1] >= smoothYData.[i - 2] && smoothYData.[i + 1] >= smoothYData.[i + 2]) then + + // take the intensity at the apex of the profile peak + yield (xData.[i], smoothYData.[i]) + |] + + /// Returns a collection of indices corresponding to local maxima. Attention: The algorithm is very sensitive to noise and behaves irregulary for negative Y-values. + let localMaximaIdx yThreshold (xData:float[]) (smoothYData:float[]) = + if xData.Length <= 5 then [||] + else + [|for i = 3 to xData.Length-3 do + // Peak must be concave in the interval [i-2 .. i+2] and exheat a yThreshold + if (smoothYData.[i] > yThreshold && smoothYData.[i] > smoothYData.[i - 1] && smoothYData.[i] > smoothYData.[i + 1] + && smoothYData.[i - 1] >= smoothYData.[i - 2] && smoothYData.[i + 1] >= smoothYData.[i + 2]) then + + // take the intensity at the apex of the profile peak + yield i + |] + + /// Returns a collection of local minima. Attention: The algorithm is very sensitive to noise + let localMinima (xData:float[]) (smoothYData:float[]) = + if xData.Length <= 5 then [||] + else + [|for i = 3 to xData.Length-3 do + // Peak must be concave in the interval [i-2 .. i+2] and exheat a min hight (min_dh) + if (smoothYData.[i] < smoothYData.[i - 1] && smoothYData.[i] <= smoothYData.[i + 1] //smoothYData.[i] > yThreshold + && smoothYData.[i - 1] < smoothYData.[i - 2] && smoothYData.[i + 1] <= smoothYData.[i + 2]) then + + // take the intensity at the apex of the profile peak + yield (xData.[i], smoothYData.[i]) + |] + + /// Returns a collection of indices corresponding to local minima. Attention: The algorithm is very sensitive to noise + let localMinimaIdx (xData:float[]) (smoothYData:float[]) = + if xData.Length <= 5 then [||] + else + [|for i = 3 to xData.Length-3 do + // Peak must be concave in the interval [i-2 .. i+2] and exheat a min hight (min_dh) + if (smoothYData.[i] < smoothYData.[i - 1] && smoothYData.[i] <= smoothYData.[i + 1] //smoothYData.[i] > yThreshold + && smoothYData.[i - 1] < smoothYData.[i - 2] && smoothYData.[i + 1] <= smoothYData.[i + 2]) then + + // take the intensity at the apex of the profile peak + yield i + |] + + /// Returns a collection of local Maxima and Minima. Attention: The algorithm is very sensitive to noise + let labelPeaks negYThreshold posYThreshold (xData:float[]) (smoothYData:float[]) = + if xData.Length <= 5 then [||] + else + [|for i = 3 to xData.Length-3 do + if (smoothYData.[i] > posYThreshold && smoothYData.[i] > smoothYData.[i - 1] && smoothYData.[i] > smoothYData.[i + 1] + && smoothYData.[i - 1] >= smoothYData.[i - 2] && smoothYData.[i + 1] >= smoothYData.[i + 2]) then + yield {Meta=Extrema.Positive; Data= xData.[i],smoothYData.[i]} //TODO: Typ is tin Peak.fs definiert, creatorFunktion verwenden + + // Peak must be concave in the interval [i-2 .. i+2] and exheat a min hight (min_dh) + elif (smoothYData.[i] < negYThreshold && smoothYData.[i] < smoothYData.[i - 1] && smoothYData.[i] <= smoothYData.[i + 1] //smoothYData.[i] > yThreshold + && smoothYData.[i - 1] < smoothYData.[i - 2] && smoothYData.[i + 1] <= smoothYData.[i + 2]) then + + // take the intensity at the apex of the profile peak + yield {Meta=Extrema.Negative; Data= xData.[i],smoothYData.[i]} + else + yield {Meta=Extrema.None; Data= xData.[i],smoothYData.[i]} + |] /// Returns a Array containing the distances between adjacent mz values of the input array. - let createXspacing (xSpacing:float[]) (mzData:float[]) = + let createXspacing (mzData:float[]) = + let xSpacing = Array.create (mzData.Length) 0. for mzi=1 to mzData.Length-1 do xSpacing.[mzi] <- mzData.[mzi] - mzData.[mzi-1] xSpacing.[0] <- xSpacing.[1] xSpacing.[mzData.Length-1] <- xSpacing.[mzData.Length-2] - + xSpacing /// Helper function to accumulate Array values - let accumulate fromI toI startV f (data:'T[]) = + let accumulate fromIdx toIdx startV f (data:'T[]) = let rec loop i acc = - if i = toI then + if i = toIdx then acc else loop (i+1) (f acc data.[i]) - loop fromI startV + loop fromIdx startV /// Helper function for determining the score in a (sorted) vector at a given percentile /// end of getScoreAtPercentile. Allow passing of length of vector in case you only /// want a slice of the first portion of a vector; /// perc should not be a fraction (e.g. 5th per centile = 5.0) - let scoreAtPercentile (perc:float) (sortedData: float []) nTot = + let scoreAtPercentile (perc:float) nTot (sortedData: float []) = + if nTot = 0 then 0. + else let nBelow = (float (nTot-1)) * perc / 100. //Anzahl mal percentile if (ceil nBelow) = nBelow then sortedData.[int nBelow] //whole number @@ -67,41 +229,152 @@ module SignalDetection = let low = sortedData.[int lowIndex] let high = sortedData.[int highIndex] (low + (high - low) * fraction) - + + module Padding = + + let paddDataWithZeros (windowSize: int) (mzTol: float) (spacing_perc:float) (xData: float []) (yData: float []) = + ////////////////////////////////////////////////////////////////////////// + //Step 1. Estimate the spacing between adjacent mzPoints (mz- (mz-1)) + let xSpacing = Care.createXspacing xData + ////////////////////////////////////////////////////////////////////////// + //Step 2. Estimate the spacing threshold in bins + let mutable windowSize = windowSize + if (windowSize > xSpacing.Length-1) then + windowSize <- (xSpacing.Length-1) / 2 + let hf_window = windowSize / 2 + windowSize <- 2 * hf_window + + let nSpacingBins = ((xSpacing.Length-1) / (windowSize + 1)) + let spacings = Array.zeroCreate (nSpacingBins+1) + for i = 0 to nSpacingBins-1 do + let windowLow = i * windowSize + let mutable windowHigh = windowLow + windowSize //not inclusive + if i = nSpacingBins-1 + then windowHigh <- xSpacing.Length + let nTot = (windowHigh - windowLow) + + let unsortedData = Array.zeroCreate nTot //nTot ist = windowsize, es sei den die Distanz von windowlow zum array Ende ist größer als windowsize + for j = windowLow to windowHigh-1 do + unsortedData.[j-windowLow] <- xSpacing.[j] + let sortedData = unsortedData |> Array.sortDescending + let mutable spacingAtPerc = Care.scoreAtPercentile spacing_perc nTot sortedData //calcs Noisethreshold in bin i + spacings.[i] <- spacingAtPerc + ////////////////////////////////////////////////////////////////////////// + //Step 3. If the mzSpacing to the average spacing in the selected bin is greater than 1. add mz points with zero intensity to the data + let maxSpacingToAvgSpacing = 1. + let xyData = Array.zip xData yData + let paddedData = ResizeArray() + for mzi = 1 to xyData.Length-2 do + let spacingBin = //TODO zu care + if nSpacingBins = 0 then 0 + else + let tmp = mzi/windowSize + match tmp with + | tmp when tmp > nSpacingBins-1 -> nSpacingBins-1 + | _ -> tmp + let spacingToAvgSpacing = xSpacing.[mzi+1] / spacings.[spacingBin] + if spacingToAvgSpacing > maxSpacingToAvgSpacing then + if xSpacing.[mzi+1] > mzTol then + paddedData.Add xyData.[mzi] + for i = 1 to (int ( xSpacing.[mzi+1] / mzTol ) - 1 ) do + paddedData.Add (xData.[mzi] + ((float i)*mzTol) ,1.) + else + paddedData.Add xyData.[mzi] + else + paddedData.Add xyData.[mzi] + let nTotFinal = paddedData.Count + let xDataPadded = Array.zeroCreate nTotFinal + let yDataPadded = Array.zeroCreate nTotFinal + paddedData + |> Seq.iteri (fun i (x,y) -> + xDataPadded.[i] <- x + yDataPadded.[i] <- y + ) + xDataPadded, yDataPadded + + module Wavelet = + + // use struct. + type RidgeLine = { + Col: int + Row: int + } + + let createRidgeLine col row = {Col=col; Row=row} + + type peakDetermParameter = { + MZTol : float + SNRThreshold : float + } + + let createPeakDetermParameter mzTol snrThreshold = { + MZTol=mzTol; SNRThreshold=snrThreshold + } + /// Helperfunction to calculate the mz values left and right from the target value which will be included in the computation of /// the CWT correlation coefficient - let getNpointsX mzi scaling maxMZwindow (nPoints: int [,,]) (mzData:float[]) = + let getNpointsX centerIdx scaling maxMZwindow (nPoints: int [,,]) (mzData:float[]) = /// let rec getNPointsLeft acc counter (mzData':float[]) = if counter >= 0 then - if (mzData.[mzi] - mzData.[counter]) > maxMZwindow // || acc=20 + if (mzData.[centerIdx] - mzData.[counter]) > maxMZwindow then - nPoints.[0, scaling, mzi] <- acc + nPoints.[0, scaling, centerIdx] <- acc else getNPointsLeft (acc+1) (counter-1) mzData - else nPoints.[0, scaling, mzi] <- acc - getNPointsLeft 0 mzi mzData + else nPoints.[0, scaling, centerIdx] <- acc + getNPointsLeft 0 centerIdx mzData /// let rec getNPointsRight acc' counter (mzData':float[]) = if counter < mzData.Length then - if ((mzData.[counter] - mzData.[mzi]) > maxMZwindow) // || acc'=20 + if ((mzData.[counter] - mzData.[centerIdx]) > maxMZwindow) then - nPoints.[1, scaling, mzi] <- acc' + nPoints.[1, scaling, centerIdx] <- acc' else getNPointsRight (acc'+1) (counter+1) mzData else - nPoints.[1, scaling, mzi] <- acc' - getNPointsRight 0 mzi mzData + nPoints.[1, scaling, centerIdx] <- acc' + getNPointsRight 0 centerIdx mzData /// - let getScales nScales (scalings:float []) windowMaxLow windowMaxHigh (mzData:float[]) (intensityData: float[]) (xSpacingAvg:float[]) (nPoints: int [,,]) (xspaced:float[]) = - let maxSpacingToAvgSpacing = 1. + let createPadding paddingPoints (mzDataPadded:float[]) (intensityDataPadded:float[]) (mzData:float[]) (intensityData: float[]) = + for i = paddingPoints to mzData.Length - 1 + paddingPoints do + mzDataPadded.[i] <- mzData.[i-paddingPoints] + intensityDataPadded.[i] <- intensityData.[i-paddingPoints] + + /// + let ricker2d (mzDataPadded:float []) focusedPaddedMzColIndex nPointsLeft nPointsRight waveletParam1 waveletParam2 focusedPaddedMzValue (waveletData:float []) = //(PadMz, paddedCol, nPointsLeft, nPointsRight, param1, param2, PadMz[paddedCol], waveletData) + let computation cnt i = + let vec = mzDataPadded.[i]-focusedPaddedMzValue + let tsq = vec*vec + let modi = 1. - tsq / waveletParam2 + let gauss = exp(-1. * tsq / (2.0 *waveletParam2) ) + waveletData.[cnt] <- waveletParam1 * modi * gauss + let rec ricker cnt i = + if i = focusedPaddedMzColIndex+nPointsRight then + computation cnt i + else computation cnt i + ricker (cnt+1) (i+1) + if nPointsLeft - nPointsRight >= waveletData.Length + then printfn "invalid input Parameters for ricker2d" + ricker 0 (focusedPaddedMzColIndex-nPointsLeft) + + /// Helperfunction to get mz back of Columnnumber + let convertColToMz (mzData: float []) (col: int) = + let mapIndex = col / 2 + if ( col % 2 = 1) + then (mzData.[mapIndex] + mzData.[mapIndex+1]) / 2.0 + else + mzData.[mapIndex] + + /// + let getScales nScales (scalings:float []) spacing_perc windowMaxLow windowMaxHigh (mzData:float[]) (intensityData: float[]) (xSpacingAvg:float[]) (nPoints: int [,,]) (xspaced:float[]) = for mzi = 1 to mzData.Length-2 do let windowLow' = if mzi < windowMaxLow then 0 else mzi - windowMaxLow let windowHigh' = if mzi >= mzData.Length - windowMaxHigh then mzData.Length - 1 else mzi + windowMaxHigh let nTot = windowHigh' - windowLow' |> float - xSpacingAvg.[mzi] <- ((accumulate windowLow' windowHigh' 0. (+) xspaced) / nTot) - // calculating noise threshold in bins - let noise_perc = 50. + xSpacingAvg.[mzi] <- ((Care.accumulate windowLow' windowHigh' 0. (+) xspaced) / nTot) + ////////////////////////////////////////////////////////////////////////// + //Step 2. Estimate the spacing threshold in bins let mutable windowSize = 150 if (windowSize > xSpacingAvg.Length-1) then windowSize <- (xSpacingAvg.Length-1) / 2 @@ -118,13 +391,15 @@ module SignalDetection = let unsortedData = Array.create nTot 0.0 //nTot ist = windowsize, es sei den die Distanz von windowlow zum array Ende ist größer als windowsize for j = windowLow to windowHigh-1 do unsortedData.[j-windowLow] <- xSpacingAvg.[j] - let sortedData = unsortedData |> Array.sort - let mutable spacing = scoreAtPercentile noise_perc sortedData nTot //calcs Noisethreshold in bin i + let sortedData = unsortedData |> Array.sortDescending + let mutable spacing = Care.scoreAtPercentile spacing_perc nTot sortedData //calcs Noisethreshold in bin i spacings.[i] <- spacing + // + let maxSpacingToAvgSpacing = 1. for mzi = 1 to mzData.Length-2 do let mutable scalesToInclude = nScales - if intensityData.[mzi] < (0.75*intensityData.[mzi-1]) || intensityData.[mzi] < 0.75*intensityData.[mzi+1] then - scalesToInclude <- 1 + if intensityData.[mzi] = 1. ||intensityData.[mzi] < (0.75*intensityData.[mzi-1]) || intensityData.[mzi] < 0.75*intensityData.[mzi+1] then + scalesToInclude <- 1 let spacingBin = if nSpacingBins = 0 then 0 else @@ -137,38 +412,13 @@ module SignalDetection = scalesToInclude <- 1 // figure out the number of wavelet points you'll need to sample for each m/z point for i = 0 to scalesToInclude-1 do - let maxMZwindow = xSpacingAvg.[mzi] * scalings.[i] * 3.0 //1.5 + let maxMZwindow = xSpacingAvg.[mzi] * scalings.[i] * 3.0 getNpointsX mzi i maxMZwindow nPoints mzData /// - let createPadding paddingPoints (mzDataPadded:float[]) (intensityDataPadded:float[]) (mzData:float[]) (intensityData: float[]) = - for i = paddingPoints to mzData.Length - 1 + paddingPoints do - mzDataPadded.[i] <- mzData.[i-paddingPoints] - intensityDataPadded.[i] <- intensityData.[i-paddingPoints] - - /// - let ricker2d (mzDataPadded:float []) focusedPaddedMzColIndex nPointsLeft nPointsRight waveletParam1 waveletParam2 focusedPaddedMzValue (waveletData:float []) = //(PadMz, paddedCol, nPointsLeft, nPointsRight, param1, param2, PadMz[paddedCol], waveletData) - let computation cnt i = - let vec = mzDataPadded.[i]-focusedPaddedMzValue - let tsq = vec*vec - let modi = 1. - tsq / waveletParam2 - let gauss = exp(-1. * tsq / (2.0 *waveletParam2) ) - waveletData.[cnt] <- waveletParam1 * modi * gauss - let rec ricker cnt i = - if i = focusedPaddedMzColIndex+nPointsRight then - computation cnt i - else computation cnt i - ricker (cnt+1) (i+1) - if nPointsLeft - nPointsRight >= waveletData.Length - then printfn "invalid input Parameters for ricker2d" - ricker 0 (focusedPaddedMzColIndex-nPointsLeft) - - - - let calcCorrWaveletAndDataMatrix nScales paddingPoints mzDataPadded (intensityDataPadded:float[]) (mzData:float[]) (intensityData: float[]) waveletData (nPoints: int[,,]) (xSpacingAvg: float []) (scalings: float []) (corrMatrix: float [,]) = - for i = 0 to nScales-1 do //nScales-1 + let calcCorrWaveletAndDataMatrix nScales paddingPoints (mzDataPadded:float[]) (intensityDataPadded:float[]) (mzData:float[]) (intensityData: float[]) (waveletData:float[]) (nPoints: int[,,]) (xSpacingAvg: float []) (scalings: float []) (corrMatrix: float [,]) = + for i = 0 to nScales-1 do let currentscaling = scalings.[i] - let mutable matrixIndex = 2 let calcCorrelationAtPosX scaling targetCol = let nPointsLeft = nPoints.[0,i,targetCol] @@ -176,158 +426,38 @@ module SignalDetection = if nPointsLeft = 0 && nPointsRight = 0 then matrixIndex <- (matrixIndex+2) else - let targetPaddedCol = targetCol + paddingPoints - + let targetPaddedCol = targetCol + paddingPoints let width = xSpacingAvg.[targetCol]*currentscaling - let waveletParam1 = 2.0 / ( sqrt(3.0 * width) * (sqrt( sqrt(3.141519) ) ) ) let waveletParam2 = width * width // ricker, schreibt in "waveletdata", ein Array dem die Abstände zwischen den punkten zugrunde liegen. // und gibt die Werte der Waveletfunktion in Abhängigkeit des fokussierten m/z values wieder ricker2d mzDataPadded targetPaddedCol nPointsLeft nPointsRight waveletParam1 waveletParam2 mzDataPadded.[targetPaddedCol] waveletData - //daraufhin wird die Korrelationsmatrix gefüllt unzwar an der Spalte des aktuellen scalings gepaart mit einem aufsteigenden Index welcher der Nr des m/z values //im Urpsprungs m/z Array entspricht. Dafür wird der "waveletData" Array durchlaufen und mit der Intensität an der entsprechenden Stelle multipliziert, die Summe der Ergebnisse wird in //die Korrelationsmatrix eingetragen. Es handelt sich um den CWT Koeffizienten let startpoint = targetPaddedCol - nPointsLeft + for k = 0 to nPointsLeft+nPointsRight do - - corrMatrix.[i, matrixIndex] <- (corrMatrix.[i, matrixIndex] + (waveletData.[k] * intensityDataPadded.[k+startpoint] ) ) - + corrMatrix.[i, matrixIndex] <- (corrMatrix.[i, matrixIndex] + (waveletData.[k] * intensityDataPadded.[k+startpoint] ) ) + matrixIndex <- matrixIndex+1 - if targetCol < mzData.Length-1 then //falls j = mzData.Length.1 dann ist man am ende des m/z Arrays angekommen und die corrMatrix ist fertig - // falls nicht : Dieser Vorgang wird wiederholt unzwar wird dazu ein waveletdataarray erzeugt, der auf den Punkten zwischen den m/z werden basiert. + if targetCol < mzData.Length-1 then //falls j = mzData.Length.1 dann ist man am ende des m/z Arrays angekommen und die corrMatrix ist fertig // falls nicht : Dieser Vorgang wird wiederholt unzwar wird dazu ein waveletdataarray erzeugt, der auf den Punkten zwischen den m/z werden basiert. let moverzShift = ( (mzDataPadded.[targetPaddedCol] + mzDataPadded.[targetPaddedCol+1]) / 2.0 ) ricker2d mzDataPadded targetPaddedCol nPointsLeft nPointsRight waveletParam1 waveletParam2 moverzShift waveletData for k = 0 to nPointsLeft+nPointsRight do corrMatrix.[i, matrixIndex] <- (corrMatrix.[i, matrixIndex] + (waveletData.[k] * intensityDataPadded.[k + startpoint] ) ) - - matrixIndex <- matrixIndex+1 - - + matrixIndex <- matrixIndex+1 + for j = 1 to mzData.Length-2 do - if i>0 then if intensityData.[j] < 0.75*intensityData.[j-1] || intensityData.[j] < 0.75*intensityData.[j+1] then matrixIndex <- (matrixIndex+2) else calcCorrelationAtPosX i j else calcCorrelationAtPosX i j - - - /// Helperfunction to get mz back of Columnnumber - let convertColToMz (mzData: float []) (col: int) = - let mapIndex = col / 2 - if ( col % 2 = 1) - then (mzData.[mapIndex] + mzData.[mapIndex+1]) / 2.0 - else - mzData.[mapIndex] - - /// - let getColLowBound (interpolatedPoints: float[]) centerIdx mzTol = - let rec loop (interpolatedPoints: float []) center i mzTol = - if i <= 0 then 0 - else - match (interpolatedPoints.[center] - interpolatedPoints.[i]) with - | x when x >= mzTol -> i+1 - | x when x <= mzTol -> loop interpolatedPoints center (i-1) mzTol - loop interpolatedPoints centerIdx (centerIdx-1) mzTol - - /// - let getColHighBound (interpolatedPoints: float []) centerIdx mzTol = - let rec loop (interpolatedPoints: float []) center i mzTol = - if i >= interpolatedPoints.Length-1 then interpolatedPoints.Length-1 - else - match interpolatedPoints.[i] - interpolatedPoints.[center] with - | x when x >= mzTol -> i-1 - | x when x <= mzTol -> loop interpolatedPoints center (i+1) mzTol - loop interpolatedPoints centerIdx (centerIdx+1) mzTol - - let getPeakLines mzTol nScales mzData (allLines:Collections.Generic.List) (corrMatrix: float[,]) = // (snrs:Collections.Generic.List) - let corrMatrixLength = corrMatrix.[0,*].Length - // step 1: find maxima in each column (row = scales, columns = m/z) - /// contains scaling with the highest correlationvalue for each Column - let colMaxes = Array.create (corrMatrixLength) 0 - let mutable corrMax = 0.0 - for i = 0 to corrMatrixLength-1 do - corrMax <- 0.0 - for j = 0 to nScales-1 do - - if corrMatrix.[j,i] > corrMax then - corrMax <- corrMatrix.[j,i] - colMaxes.[i] <- j //Eintrag des scalings mit der höchsten correlation - - let interpolatedXpoints = Array.create corrMatrixLength 0.0 - for i = 0 to corrMatrixLength-1 do - let interpolatedpointOfI = convertColToMz mzData i - interpolatedXpoints.[i] <- interpolatedpointOfI - - // step 3, find local maxima that are separated by at least mzTol_ - let findLocalMaxima i = - let mzCol = convertColToMz mzData i //mz Value of Column - // mzTol "sets the mz tolerance. It defaults to 0.01 in high resoltion mode, otherwise it defaults to 0.5." - // in the paper 0.1 was used -// let mzTol = 0.05 - // get the indices for the lower and upper bounds - let lowBound = getColLowBound interpolatedXpoints i mzTol - let highBound = getColHighBound interpolatedXpoints i mzTol - // Now all m/z Values in the space between lowBound and highBound get analyzed and - // the Column of the m/z with the maxCorr is identified - /// contains correlationvalue of the m/z Value with the highest correlation in the current bin - let mutable maxCorr = 0.0 - let mutable maxCol = 0 - - for j = lowBound to highBound do - let row = colMaxes.[j] - if corrMatrix.[row,j] > maxCorr - then - maxCorr <- corrMatrix.[row,j] - maxCol <- j - - let nLines = allLines.Count - - if ( nLines > 0) then - - // Adding criteria #1 mzSpacing - let mzPrevLine = convertColToMz mzData allLines.[(nLines-1)].Col - let mzNewLine = convertColToMz mzData maxCol - - let mzDiff = mzNewLine - mzPrevLine - - /// Adding criteria #2 Correlation - let corrPrev = corrMatrix.[allLines.[nLines-1].Row, allLines.[nLines-1].Col] - - if mzDiff > mzTol then - let newLine = createRidgeLine maxCol colMaxes.[maxCol] - allLines.Add newLine - - elif maxCorr > corrPrev then - allLines.[allLines.Count-1] <- createRidgeLine maxCol colMaxes.[maxCol] - - else let newLine = createRidgeLine maxCol colMaxes.[maxCol] - allLines.Add newLine - - let rec findLocalMaximaLoop i (corrMatrix: float [,]) = - if i = corrMatrixLength-3 then - findLocalMaxima i - else - findLocalMaxima i - findLocalMaximaLoop (i+2) corrMatrix -// let correlationVal = corrMatrix.[colMaxes.[i],i] -// -// if correlationVal < corrMatrix.[colMaxes.[i-1],i-1] || -// correlationVal < corrMatrix.[colMaxes.[i-2],i-2] || -// correlationVal < corrMatrix.[colMaxes.[i+1],i+1] || -// correlationVal < corrMatrix.[colMaxes.[i+2],i+2] then -// -// findLocalMaximaLoop (i+1) corrMatrix -// -// else findLocalMaxima i -// findLocalMaximaLoop (i+1) corrMatrix - - findLocalMaximaLoop 2 corrMatrix /// let getSNRFilteredPeakLines noise_perc mzTol nScales mzData (allLines:Collections.Generic.List) (corrMatrix: float[,]) = ///(snrs:Collections.Generic.List) @@ -350,14 +480,11 @@ module SignalDetection = ///////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// // step 2, setup bins of 300 points and calculate noise threshold within each bin - - let mutable windowSize = 150 + let mutable windowSize = 300 if (windowSize > corrMatrixLength) then windowSize <- corrMatrixLength / 2 let hf_window = windowSize / 2 windowSize <- 2 * hf_window - - let nNoiseBins = corrMatrixLength / windowSize + 1 //number of NoiseBins let noises = Array.create nNoiseBins 0.0 @@ -367,19 +494,16 @@ module SignalDetection = if i = nNoiseBins-1 then windowHigh <- corrMatrixLength - let nTot = windowHigh - windowLow - - let unsortedData = Array.create nTot 0.0 //nTot ist = windowsize, es sei den die Distanz von windowlow zum array Ende ist größer als windowsize + let unsortedData = Array.create nTot 0.0 //nTot ist = windowsize, es sei den die Distanz von windowlow zum array Ende ist größer als windowsize for j = windowLow to windowHigh - 1 do unsortedData.[j-windowLow] <- corrMatrix.[0, j] // first row of correlation matrix let sortedData = unsortedData |> Array.sort - let mutable noise = scoreAtPercentile noise_perc sortedData nTot //calcs Noisethreshold in bin i + let mutable noise = Care.scoreAtPercentile noise_perc nTot sortedData //calcs Noisethreshold in bin i if noise < 1.0 then noise <- 1.0 noises.[i] <- noise - let interpolatedXpoints = Array.create corrMatrixLength 0.0 for i = 0 to corrMatrixLength-1 do let interpolatedpointOfI = convertColToMz mzData i @@ -389,25 +513,19 @@ module SignalDetection = // step 3, find local maxima that are separated by at least mzTol_ let findLocalMaxima i = let mzCol = convertColToMz mzData i //mz Value of Column - // mzTol "sets the mz tolerance. It defaults to 0.01 in high resoltion mode, otherwise it defaults to 0.5." - // in the paper 0.1 was used -// let mzTol = 0.05 // get the indices for the lower and upper bounds - let lowBound = getColLowBound interpolatedXpoints i mzTol - let highBound = getColHighBound interpolatedXpoints i mzTol + let lowBound = Care.getColLowBound interpolatedXpoints i mzTol + let highBound = Care.getColHighBound interpolatedXpoints i mzTol // Now all m/z Values in the space between lowBound and highBound get analyzed and // the Column of the m/z with the maxCorr is identified - /// contains correlationvalue of the m/z Value with the highest correlation in the current bin let mutable maxCorr = 0.0 let mutable maxCol = 0 - for j = lowBound to highBound do let row = colMaxes.[j] if corrMatrix.[row,j] > maxCorr then maxCorr <- corrMatrix.[row,j] maxCol <- j - let noiseBin = let tmp = maxCol/windowSize match tmp with @@ -416,89 +534,65 @@ module SignalDetection = let snr = maxCorr / noises.[noiseBin] if snr > minSnr then - let nLines = allLines.Count - if ( nLines > 0) then - let mzNewLine = convertColToMz mzData maxCol let mzPrevLine = convertColToMz mzData allLines.[(nLines-1)].Col let mzDiff = mzNewLine - mzPrevLine - let corrPrev = corrMatrix.[allLines.[nLines-1].Row, allLines.[nLines-1].Col] - + if mzDiff > mzTol then let newLine = createRidgeLine maxCol colMaxes.[maxCol] allLines.Add newLine - - elif maxCorr > corrPrev then allLines.[allLines.Count-1] <- createRidgeLine maxCol colMaxes.[maxCol] - - else let newLine = createRidgeLine maxCol colMaxes.[maxCol] allLines.Add newLine -// snrs.Add snr let rec findLocalMaximaLoop i (corrMatrix: float [,]) = if i = corrMatrixLength-3 then findLocalMaxima i - else - findLocalMaxima i - findLocalMaximaLoop (i+2) corrMatrix -// let correlationVal = corrMatrix.[colMaxes.[i],i] -// -// if correlationVal < corrMatrix.[colMaxes.[i-1],i-1] || -// correlationVal < corrMatrix.[colMaxes.[i-2],i-2] || -// correlationVal < corrMatrix.[colMaxes.[i+1],i+1] || -// correlationVal < corrMatrix.[colMaxes.[i+2],i+2] then -// -// findLocalMaximaLoop (i+1) corrMatrix -// -// else findLocalMaxima i -// findLocalMaximaLoop (i+1) corrMatrix - - findLocalMaximaLoop 2 corrMatrix - + else + findLocalMaxima i + let correlationVal = corrMatrix.[colMaxes.[i],i] + if correlationVal < corrMatrix.[colMaxes.[i-1],i-1] || + correlationVal < corrMatrix.[colMaxes.[i-2],i-2] || + correlationVal < corrMatrix.[colMaxes.[i+1],i+1] || + correlationVal < corrMatrix.[colMaxes.[i+2],i+2] then + findLocalMaximaLoop (i+1) corrMatrix + else + findLocalMaxima i + findLocalMaximaLoop (i+1) corrMatrix + findLocalMaximaLoop 2 corrMatrix + /// - let refinePeaks mzTol (scalings: float[]) (mzData:float []) (intensityData:float []) (allLines: ResizeArray) (xSpacingAvg:float []) = // (snrs: ResizeArray) = - + let refinePeaks mzTol (scalings: float[]) (mzData:float []) (intensityData:float []) (allLines: ResizeArray) (xSpacingAvg:float []) = let xPeakValues = ResizeArray() let yPeakValues = ResizeArray() - if allLines.Count = 0 then let finalX = xPeakValues |> Seq.toArray let finalY = yPeakValues |> Seq.toArray finalX, finalY else - for i = 1 to allLines.Count-1 do - let mzCol = convertColToMz mzData allLines.[i].Col + let mzColIdx = allLines.[i].Col / 2 let row = allLines.[i].Row let currentScaling = scalings.[row] - let offset = let offsetTmp = currentScaling * xSpacingAvg.[int (allLines.[i].Col / 2)] if offsetTmp > mzTol then mzTol else offsetTmp - // get the indices for the lower and upper bounds that encapsulate the peak - let startFittingPoint = match mzData |> Array.tryFindIndexBack (fun x -> x < mzCol-offset) with - | Some x -> x + 1 - | None -> 0 - let endFittingPoint = match mzData |> Array.tryFindIndexBack (fun x -> x < mzCol+offset) with - | Some x -> x - | None -> mzData.Length-1 + let startFittingPoint = Care.getColLowBound mzData mzColIdx offset + let endFittingPoint = Care.getColHighBound mzData mzColIdx offset // sum up the intensity and find the highest point. If there are multiple // points with the maxIntensity value, take the one with the highest m/z. let mutable maxIntensity = 0.0 let mutable intensityAccumulator = 0.0 let mutable maxIntensityMZ = 0.0 - - for j = startFittingPoint to endFittingPoint do intensityAccumulator <- intensityAccumulator + intensityData.[j] //is never used, maybe important to determine the spectra intensity? if intensityData.[j] >= maxIntensity @@ -506,25 +600,23 @@ module SignalDetection = maxIntensity <- intensityData.[j] maxIntensityMZ <- mzData.[j] - if i>1 && (maxIntensityMZ - xPeakValues.[xPeakValues.Count-1] ) > mzTol then //0.1 + if i>1 && maxIntensityMZ <> xPeakValues.[xPeakValues.Count-1] then //0.1 //(maxIntensityMZ - xPeakValues.[xPeakValues.Count-1] ) <> mzTol xPeakValues.Add maxIntensityMZ yPeakValues.Add maxIntensity - elif i=1 then xPeakValues.Add maxIntensityMZ yPeakValues.Add maxIntensity - - + // let finalX = xPeakValues |> Seq.toArray let finalY = yPeakValues |> Seq.toArray - finalX, finalY - + finalX, finalY + /// Returns a MzIntensityArray that containing the spectral centroids of the input spectra. - let toCentroidWith mzTol peakLineF (mzData: float []) (intensityData: float []) = -// if mzData.Length < 3 then -// [||], [||] -// else + let toCentroid mzTol spacing_perc snrs_perc (mzData: float []) (intensityData: float []) = + if mzData.Length < 3 then + [||], [||] + else //FixedParameters let nScales = 10; let windowMaxLow = 5 @@ -536,18 +628,17 @@ module SignalDetection = let scalings = Array.init nScales (fun index -> initialWidthScaling + float index * incrementScaling - ) + ) // Calculation of the mzSpacing of each mz value - let xSpacing = Array.create (mzData.Length) 0. - createXspacing xSpacing mzData + let xSpacing = Care.createXspacing mzData // Calculation of the average mz spacing of each mz value. This information is used to determine // the number of mz values for each individual mz value that are included in the computation of the individual // correlation - let xSpacingAvg = Array.create (mzData.Length) 0. + let xSpacingAvg = Array.zeroCreate (mzData.Length) let nPoints = Array3D.create 2 nScales mzData.Length 0 - getScales nScales scalings windowMaxLow windowMaxHigh mzData intensityData xSpacingAvg nPoints xSpacing + getScales nScales scalings spacing_perc windowMaxLow windowMaxHigh mzData intensityData xSpacingAvg nPoints xSpacing // Creates padded versions of the given data arrays let paddingPoints = 10000 // Can propably be reduced @@ -563,24 +654,101 @@ module SignalDetection = // Compares the previously selected correlation values of each mz value locally and selects the best scoring point let allLines = ResizeArray() - -// let snrs = ResizeArray() - peakLineF mzTol nScales mzData allLines corrMatrix - - // + + // + getSNRFilteredPeakLines snrs_perc mzTol nScales mzData allLines corrMatrix + +// // refinePeaks mzTol scalings mzData intensityData allLines xSpacingAvg - /// Returns a MzIntensityArray that containing the spectral centroids of the input spectra. - let toCentroid mzTol (mzData: float []) (intensityData: float []) = - toCentroidWith mzTol (getPeakLines) mzData intensityData - - /// Returns a MzIntensityArray that containing the spectral centroids of the input spectra. - let toSNRFilteredCentroid mzTol snrs_perc (mzData: float []) (intensityData: float []) = - toCentroidWith mzTol (getSNRFilteredPeakLines snrs_perc) mzData intensityData + module SecondDerivative = + let toCentroid windowSize mzTol noise_perc (mzData:float []) (intensityData:float []) = + if mzData.Length < 3 || intensityData.Length < 3 then [||] + else + // Step 1: Calculate negative snd derivative of the intensity Data + let negSndDev = + Filtering.savitzky_golay windowSize 3 2 5 intensityData + |> Array.ofSeq + |> Array.map (fun x -> x * -1.) + + // Step 2: Calculate noise threshold in snd derivative space; if intensity is negative then 0. is set as a noise level + let minSnr = 1. + let nNoiseBins = negSndDev.Length / windowSize + 1 //number of NoiseBins + let noises = Array.create nNoiseBins 0.0 + + for i = 0 to nNoiseBins-1 do + let windowLow = i * windowSize // inclusive + let mutable windowHigh = windowLow + windowSize + + if i = nNoiseBins-1 + then windowHigh <- negSndDev.Length + + let nTot = windowHigh - windowLow + + let unsortedData = Array.create nTot 0.0 //nTot ist = windowsize, es sei den die Distanz von windowlow zum array Ende ist größer als windowsize + + for j = windowLow to windowHigh - 1 do + if negSndDev.[j] > 0. then + unsortedData.[j-windowLow] <- negSndDev.[j] + else + unsortedData.[j-windowLow] <- 0. + + let sortedData = unsortedData |> Array.sort + let mutable noise = Care.scoreAtPercentile noise_perc nTot sortedData //calcs Noisethreshold in bin i + if noise < 1.0 then noise <- 1.0 + noises.[i] <- noise + + // Step 4: find maxima above the noise level + let filteredPeaks = + let filteredPeaks = ResizeArray<(float*float)*int>() + negSndDev + |> (Care.localMaximaIdx 0. mzData) + |> Array.iter (fun i -> + let noiseBin = + let tmp = i/windowSize + match tmp with + | tmp when tmp > nNoiseBins-1 -> nNoiseBins-1 + | _ -> tmp + let snr = intensityData.[i] / noises.[noiseBin] + if snr > minSnr then + filteredPeaks.Add ((mzData.[i],intensityData.[i]), i) + ) + filteredPeaks + |> Array.ofSeq + + // Step 5: refine Peak positions to real maxima + let refinedCentroids = + let refCentroids = ResizeArray() + filteredPeaks + |> Array.iteri (fun idx ((mz,intensity),i) -> + let startFittingPoint = Care.getColLowBound mzData i (mzTol/2.) + let endFittingPoint = Care.getColHighBound mzData i (mzTol/2.) + let mutable maxIntensity = 0.0 + let mutable intensityAccumulator = 0.0 + let mutable maxIntensityMZ = 0.0 + for j = startFittingPoint to endFittingPoint do + intensityAccumulator <- intensityAccumulator + intensityData.[j] //is never used, maybe important to determine the spectra intensity? + if intensityData.[j] >= maxIntensity + then + maxIntensity <- intensityData.[j] + maxIntensityMZ <- mzData.[j] + let refCentLength = refCentroids.Count + if refCentLength = 0 then + refCentroids.Add (maxIntensityMZ, maxIntensity) + elif fst refCentroids.[refCentLength-1] - maxIntensityMZ < mzTol && snd refCentroids.[refCentLength-1] < maxIntensity then + refCentroids.[refCentLength-1] <- (maxIntensityMZ, maxIntensity) + else + refCentroids.Add (maxIntensityMZ, maxIntensity) + ) + + refCentroids + |> Array.ofSeq + refinedCentroids + /// Returns mzIntensityArray after noise reduction - let filterByIntensitySNR perc minSnr (mzData: float []) intensityData = - let noise = Wavelet.scoreAtPercentile perc intensityData (intensityData.Length-1) + let filterByIntensitySNR perc minSnr (mzData: float []) (intensityData:float []) = + let noise = Care.scoreAtPercentile perc (intensityData.Length-1) intensityData let filteredMz = new ResizeArray() let filteredIntensityArray = new ResizeArray() for i=0 to intensityData.Length-1 do @@ -590,12 +758,19 @@ module SignalDetection = filteredIntensityArray.Add intensityData.[i] filteredMz |> Seq.toArray, filteredIntensityArray |> Seq.toArray + /// Returns mzIntensityArray consisting of centroided Peaks. + let toCentroid centroidF (mzData:float[]) (intensityData:float[]) = + if mzData.Length < 3 then + [||], [||] + else + centroidF mzData intensityData + /// Returns mzIntensityArray consisting of centroided Peaks. let windowToCentroid centroidF (mzData:float[]) (intensityData:float[]) lowerIdx upperIdx = if mzData.Length > 2 && lowerIdx>=0 && mzData.Length-2 >=upperIdx then centroidF mzData.[lowerIdx.. upperIdx] intensityData.[lowerIdx.. upperIdx] else [|float lowerIdx |], [|float upperIdx |] - + /// Returns a Index that accesses the mzData Array at a position determined by a precursorMz at the lower end of a given windowwidth let lowerIdxBy (mzData:float []) windowWidth preCursorMZ = match Array.tryFindIndex (fun x -> x > preCursorMZ-(windowWidth/2.)) mzData with @@ -616,121 +791,5 @@ module SignalDetection = windowToCentroid centroidF mzData intensityData lowerIdx upperIdx else [||], [||] - /// Returns the sum of the parameter state and the currentX and currentY Value, if currentX lies within a defined window - /// (xTol) centered around a xValue (targetX). - let calc targetX xTol state currentX currentY = - if (abs(targetX - currentX) < xTol) then - let m,i = state - (m+currentX*currentY,i+currentY) - else - state - - /// Returns a Collection of centroids. Attention: The algorithm is very sensitive to noise and behaves irregulary for negative Y-values. - let localMaxima (fWindowWidth:float) yThreshold (xData:float[]) (smoothYData:float[]) = - if xData.Length <= 5 then [||] - else - let halfWidth = (fWindowWidth / 2.) - [|for i = 3 to xData.Length-3 do - // Peak must be concave in the interval [i-2 .. i+2] and exheat a yThreshold - if (smoothYData.[i] > yThreshold && smoothYData.[i] > smoothYData.[i - 1] && smoothYData.[i] > smoothYData.[i + 1] - && smoothYData.[i - 1] >= smoothYData.[i - 2] && smoothYData.[i + 1] >= smoothYData.[i + 2]) then - let calc' = calc xData.[i] halfWidth - let lowerBorder = - Wavelet.getColLowBound xData i halfWidth - let upperBorder = - Wavelet.getColHighBound xData i halfWidth - printfn "%i idx, %i lower, %i upper" i lowerBorder upperBorder - let cm,toti = fold2Sub calc' (0.,0.) xData smoothYData lowerBorder upperBorder - //printfn "cm=%f, toti=%f" cm toti - // take the intensity at the apex of the profile peak - yield (cm/toti, smoothYData.[i]) - |] - - /// Returns a Collection of centroids. Attention: The algorithm is very sensitive to noise - let localMinima (xData:float[]) (smoothYData:float[]) = - if xData.Length <= 5 then [||] - else - [|for i = 3 to xData.Length-3 do - // Peak must be concave in the interval [i-2 .. i+2] and exheat a min hight (min_dh) - if (smoothYData.[i] < smoothYData.[i - 1] && smoothYData.[i] <= smoothYData.[i + 1] //smoothYData.[i] > yThreshold - && smoothYData.[i - 1] < smoothYData.[i - 2] && smoothYData.[i + 1] <= smoothYData.[i + 2]) then - //printfn "cm=%f, toti=%f" cm toti - // take the intensity at the apex of the profile peak - yield (xData.[i], smoothYData.[i]) - |] - - - module Filtering = - open FSharp.Care - open FSharp.Care.Collections - open MathNet.Numerics - open MathNet.Numerics.LinearAlgebra - /// Smooth (and optionally differentiate) data with a Savitzky-Golay filter. - /// The Savitzky-Golay filter is a type of low-pass filter and removes high frequency noise from data. - // Parameters - // ---------- - // data : array_like, shape (N,) - // the values of the time history of the signal. - // window_size : int - // the length of the window. Must be an odd integer number. - // order : int - // the order of the polynomial used in the filtering. - // Must be less then `window_size` - 1. - // deriv: int - // the order of the derivative to compute (default = 0 means only smoothing) - // - // The Savitzky-Golay is a type of low-pass filter, particularly suited for smoothing noisy data. - // The main idea behind this approach is to make for each point a least-square fit with a - // polynomial of high order over a odd-sized window centered at the point. - let savitzky_golay (window_size:int) (order:int) deriv rate (data:float[]) = - - /// Calculates the pseudo inverse of the matrix - let pseudoInvers (matrix:#Matrix) = - if matrix.RowCount > matrix.ColumnCount then - // Pseudo Inverse (A rows > columns) - matrix.QR().Solve(DenseMatrix.identity(matrix.RowCount)) - else - // Pseudo Inverse (A rows < columns): - matrix.Transpose().QR().Solve(DenseMatrix.identity(matrix.ColumnCount)).Transpose() - - /// - let correlate_valid (x:Vector) (y:Vector) = - if x.Count >= y.Count then - vector [x * y] - else - let n = x.Count - vector [ for i=1 to y.Count-n do - yield x * y.[i..i+n-1] ] - - - if window_size % 2 <> 1 || window_size < 1 then - failwith "window_size size must be a positive odd number" - if window_size < order + 2 then - failwith "window_size is too small for the polynomials order" - //let order_range = [0..order] - let half_window = (window_size - 1) / 2 - // precompute coefficients - let b = [|for colI=0 to order do - for k= -half_window to half_window do yield float(k)**float(colI)|] - |> DenseMatrix.raw (half_window*2 + 1) (order+1) - - let m = (pseudoInvers b).Row(deriv) * ((float(rate)**float(deriv)) * SpecialFunctions.Factorial(deriv)) - //pad the signal at the extremes with values taken from the signal itself - - let firstvals = - let length = half_window + 1 - Array.init length (fun i -> - data.[0] - (abs data.[length-i] - data.[0])) - - let lastvals = - Array.init half_window (fun i -> - data.[data.Length-1] - (abs data.[data.Length-(2+i)] - data.[data.Length-1]) ) - - let y = - Array.concat [firstvals; data; lastvals;] |> DenseVector.raw - - correlate_valid m y - - \ No newline at end of file diff --git a/src/BioFSharp/Elements.fs b/src/BioFSharp/Elements.fs index 0bf51d88..d6f90cc0 100644 --- a/src/BioFSharp/Elements.fs +++ b/src/BioFSharp/Elements.fs @@ -116,6 +116,13 @@ module Elements = | Tri {X = x} -> x | Multi {X = x} -> x + /// Returns the main isotop of an Element + let getMainXComp (elem:Element) = + match elem with + | Mono { Xcomp = xcomp} -> xcomp + | Di { Xcomp = xcomp} -> xcomp + | Tri { Xcomp = xcomp} -> xcomp + | Multi { Xcomp = xcomp} -> xcomp // Single term of equation. (10) let getSinglePhiL (elem:Element) (v:float) (l:float) = @@ -182,6 +189,7 @@ module Elements = module Heavy = let N15 = Di (createDi "N15" (Isotopes.Table.N15,Isotopes.Table.N14.NatAbundance) (Isotopes.Table.N14,Isotopes.Table.N15.NatAbundance) ) - + + let N15full = Mono (createMono "N15" (Isotopes.Table.N15,Isotopes.Table.N14.NatAbundance))