nmr-processing 9.5.0 → 9.5.1-pre.1684857934

package/lib-esm/xyz/xyzAutoSignalsPicking.js.map

@@ -1 +1 @@
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+{"version":3,"file":"xyzAutoSignalsPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoSignalsPicking.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAEhD,OAAO,KAAK,WAAW,MAAM,uBAAuB,CAAC;AACrD,OAAO,KAAK,iBAAiB,MAAM,wBAAwB,CAAC;AAE5D,OAAO,gBAAgB,MAAM,sBAAsB,CAAC;AAEpD,OAAO,EAAE,aAAa,EAAE,MAAM,6BAA6B,CAAC;AAC5D,OAAO,EAAE,gBAAgB,EAAE,MAAM,gCAAgC,CAAC;AAClE,OAAO,EAAE,SAAS,EAAE,MAAM,yBAAyB,CAAC;AAEpD,OAAO,KAAK,aAAa,MAAM,6BAA6B,CAAC;AAI7D,OAAO,EAAE,OAAO,EAAE,MAAM,gBAAgB,CAAC;AAEzC,MAAM,WAAW,GAAG;IAClB,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;CAC5B,CAAC;AA+DF,MAAM,UAAU,qBAAqB,CACnC,WAA0B,EAC1B,OAAqC;IAErC,IAAI,EACF,SAAS,GAAG,EAAE,EACd,gBAAgB,GAAG,IAAI,EACvB,eAAe,GAAG,GAAG,EACrB,MAAM,GAAG,CAAC,IAAI,EAAE,IAAI,CAAC,EACrB,mBAAmB,EACnB,eAAe,GAAG,KAAK,EACvB,KAAK,GAAG,IAAI,EACZ,gBAAgB,GAAG,IAAI,EACvB,UAAU,GAAG,CAAC,EAAE,EAAE,EAAE,CAAC,EACrB,gBAAgB,GAAG,IAAI,EACvB,MAAM,EAAE,aAAa,GACtB,GAAG,OAAO,CAAC;IAEZ,IACE,CAAC,KAAK,CAAC,OAAO,CAAC,mBAAmB,CAAC;QACnC,CAAC,WAAW,CAAC,MAAM,CAAC,mBAAmB,CAAC,EACxC;QACA,MAAM,IAAI,KAAK,CAAC,kCAAkC,CAAC,CAAC;KACrD;IAED,eAAe,GAAG,eAAe,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,eAAe,CAAC,CAAC;IAExE,IAAI,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;IACvC,IAAI,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;IAExC,IAAI,YAAY,GAAG,SAAS,EAAE;QAC5B,WAAW,GAAG,OAAO,CAAC,WAAW,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,CAAC,CAAC;QACzD,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;QACnC,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;KACrC;IAED,IAAI,YAAY,GAAG,IAAI,YAAY,CAAC,QAAQ,GAAG,YAAY,CAAC,CAAC;IAC7D,IAAI,YAAY,GAAG,IAAI,YAAY,CAAC,QAAQ,GAAG,YAAY,CAAC,CAAC;IAE7D,KAAK,IAAI,WAAW,GAAG,CAAC,EAAE,WAAW,GAAG,YAAY,EAAE,WAAW,EAAE,EAAE;QACnE,IAAI,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,WAAW,CAAC,CAAC;QAC1C,KAAK,IAAI,IAAI,GAAG,CAAC,EAAE,IAAI,GAAG,QAAQ,EAAE,IAAI,EAAE,EAAE;YAC1C,IAAI,KAAK,GAAG,WAAW,GAAG,QAAQ,GAAG,IAAI,CAAC;YAC1C,YAAY,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC;YAC/C,YAAY,CAAC,KAAK,CAAC,GAAG,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,8CAA8C;SACrF;KACF;IAED,MAAM,MAAM,GAAG,aAAa,CAAC,CAAC,CAAC,SAAS,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC,WAAW,CAAC;IAEtE,IAAI,kBAAkB,GAAG,gBAAgB;QACvC,CAAC,CAAC,WAAW,CAAC,GAAG,CAAC,YAAY,EAAE,MAAM,EAAE;YACpC,IAAI,EAAE,YAAY;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC;QACJ,CAAC,CAAC,WAAW,CAAC,MAAM,CAAC,YAAY,EAAE,MAAM,EAAE;YACvC,IAAI,EAAE,YAAY;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC,CAAC;IAEP,IAAI,QAAQ,GAAG,iBAAiB,CAAC,iBAAiB,CAAC,YAAY,EAAE;QAC/D,YAAY;QACZ,YAAY,EAAE,kBAAkB;QAChC,IAAI,EAAE,YAAY;QAClB,IAAI,EAAE,QAAQ;QACd,OAAO,EAAE,eAAe;KACzB,CAAC,CAAC;IAEH,IAAI,KAAK,EAAE;QACT,sEAAsE;QACtE,QAAQ,GAAG,aAAa,CAAC,KAAK,CAAC,QAAQ,EAAE,gBAAgB,CAAC,CAAC;KAC5D;IAED,IAAI,OAAO,GAAG,eAAe,CAAC,aAAa,CAAC,QAAQ,CAAC,EAAE;QACrD,KAAK,EAAE,YAAY;QACnB,KAAK,EAAE,QAAQ;QACf,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,YAAY;QACZ,YAAY;QACZ,UAAU;QACV,MAAM;QACN,mBAAmB;QACnB,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,eAAe,EAAE;QACnB,OAAO,GAAG,aAAa,CAAC,eAAe,CAAC,OAAO,CAAC,CAAC;KAClD;IAED,OAAO,OAAO,CAAC;AACjB,CAAC;AAuBD,SAAS,eAAe,CACtB,KAAU,EACV,OAA+B;IAE/B,IAAI,EACF,KAAK,EACL,KAAK,EACL,YAAY,EACZ,YAAY,EACZ,mBAAmB,EACnB,UAAU,EACV,MAAM,EACN,gBAAgB,EAChB,IAAI,EACJ,IAAI,EACJ,IAAI,EACJ,IAAI,GACL,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,EAAE,QAAQ,CAAC,GAAG,MAAM,CAAC;IAClC,IAAI,CAAC,UAAU,EAAE,UAAU,CAAC,GAAG,UAAU,CAAC;IAC1C,IAAI,CAAC,iBAAiB,EAAE,iBAAiB,CAAC,GAAG,mBAAmB,CAAC;IAEjE,IAAI,EAAE,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IACrC,IAAI,EAAE,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IAErC,IAAI,gBAAgB,EAAE;QACpB,KAAK,GAAG,gBAAgB,CAAC,KAAK,EAAE;YAC9B,KAAK;YACL,YAAY;YACZ,YAAY;YACZ,IAAI;YACJ,IAAI;YACJ,IAAI;YACJ,IAAI;SACL,CAAC,CAAC;KACJ;IAED,KAAK,IAAI,CAAC,GAAG,KAAK,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,IAAI,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC;QACxB,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,EAAE,GAAG,CAAC,CAAC;QAC3B,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,EAAE,GAAG,CAAC,CAAC;QAC3B,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,GAAG,EAAE,GAAG,KAAK,CAAC,C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package/lib-esm/xyz/xyzAutoZonesPicking.js.map

@@ -1 +1 @@
-{"version":3,"file":"xyzAutoZonesPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoZonesPicking.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,qBAAqB,EAAE,MAAM,IAAI,CAAC;AAK3C,OAAO,EAAE,WAAW,EAAE,MAAM,mBAAmB,CAAC;AAmEhD,MAAM,UAAU,mBAAmB,CACjC,WAAmB,EACnB,OAAmC;IAEnC,MAAM,OAAO,GAAG,qBAAqB,CAAC,WAAW,EAAE,OAAO,CAAC,CAAC;IAC5D,OAAO,WAAW,CAAC,OAAO,CAAC,CAAC;AAC9B,CAAC"}
+{"version":3,"file":"xyzAutoZonesPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoZonesPicking.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,qBAAqB,EAAE,MAAM,IAAI,CAAC;AAK3C,OAAO,EAAE,WAAW,EAAE,MAAM,mBAAmB,CAAC;AA2DhD,MAAM,UAAU,mBAAmB,CACjC,WAA0B,EAC1B,OAAmC;IAEnC,MAAM,OAAO,GAAG,qBAAqB,CAAC,WAAW,EAAE,OAAO,CAAC,CAAC;IAC5D,OAAO,WAAW,CAAC,OAAO,CAAC,CAAC;AAC9B,CAAC"}

package/lib-esm/xyz/xyzBidimensionalFFT.js

@@ -0,0 +1,75 @@
+import { quadrature } from './quadrature';
+import { fftDirectDimension, } from './util/fft2d/fftDirectDimension';
+import { fftIndirectDimension, } from './util/fft2d/fftIndirectDimension';
+export function xyzBidimensionalFFT(data, options) {
+    ensureData2DFid(data);
+    const { info, fnMode, digitalFilterValue = 0, zeroFilling: zeroFillingGeneral, } = options;
+    const orderedData = quadrature(data, { fnMode });
+    const { re: reData } = orderedData;
+    const nbRows = reData.length;
+    const nbColumns = reData[0].length;
+    const { direct = {}, indirect = {} } = options;
+    const { zeroFilling: zeroFillingF2 = zeroFillingGeneral } = direct;
+    const { factor: f2Factor = 2 } = zeroFillingF2 || {};
+    const nbPointsF2 = (zeroFillingF2 === null || zeroFillingF2 === void 0 ? void 0 : zeroFillingF2.nbPoints) || 2 ** Math.round(Math.log2(nbColumns * f2Factor));
+    const transformed = fftDirectDimension(orderedData, {
+        ...direct,
+        fnMode,
+        digitalFilterValue,
+        zeroFilling: { nbPoints: nbPointsF2 },
+    });
+    const { zeroFilling: zeroFillingF1 } = options;
+    const { factor: f1Factor = 2 } = zeroFillingF1 || {};
+    const nbPointsF1 = (zeroFillingF1 === null || zeroFillingF1 === void 0 ? void 0 : zeroFillingF1.nbPoints) || 2 ** Math.round(Math.log2(nbRows * f1Factor));
+    const { re: reResult, im: imResult } = fftIndirectDimension(transformed, {
+        ...indirect,
+        fnMode,
+        zeroFilling: { nbPoints: nbPointsF1 },
+    });
+    const minMaxXY = getMinMaxXY(info);
+    return {
+        re: {
+            z: convertToDoubleArray(reResult),
+            maxZ: reResult.max(),
+            minZ: reResult.min(),
+            ...minMaxXY,
+        },
+        im: {
+            z: convertToDoubleArray(imResult),
+            maxZ: imResult.max(),
+            minZ: imResult.min(),
+            ...minMaxXY,
+        },
+    };
+}
+function ensureData2DFid(data) {
+    if (!('re' in data)) {
+        throw new Error('bidimensional FFT only can be applied to raw data');
+    }
+}
+function convertToDoubleArray(data) {
+    const result = new Array(data.rows);
+    for (let i = 0; i < data.rows; i++) {
+        result[i] = new Float64Array(data.getRow(i));
+    }
+    return result;
+}
+function getMinMaxXY(info) {
+    const min = [];
+    const max = [];
+    for (let i = 0; i < info.baseFrequency.length; i++) {
+        const baseFrequency = Number.parseFloat(info.baseFrequency[i]);
+        const frequencyOffset = Number.parseFloat(info.frequencyOffset[i]);
+        const spectralWidth = Number.parseFloat(info.spectralWidth[i]);
+        const offset = frequencyOffset / baseFrequency;
+        min.push(offset - spectralWidth * 0.5);
+        max.push(offset + spectralWidth * 0.5);
+    }
+    return {
+        minX: min[0],
+        maxX: max[0],
+        minY: min[1],
+        maxY: max[1],
+    };
+}
+//# sourceMappingURL=xyzBidimensionalFFT.js.map

package/lib-esm/xyz/xyzBidimensionalFFT.js.map

@@ -0,0 +1 @@
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package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "nmr-processing",
-  "version": "9.5.0",
+  "version": "9.5.1-pre.1684857934",
   "description": "Pure functions allowing to process NMR spectra.",
   "main": "./lib/index.js",
   "module": "./lib-esm/index.js",
@@ -61,20 +61,25 @@
     "gyromagnetic-ratio": "^1.0.0",
     "is-any-array": "^2.0.0",
     "linear-sum-assignment": "^1.0.5",
+    "ml-airpls": "^1.0.1",
     "ml-array-mean": "^1.1.6",
     "ml-array-rescale": "^1.3.7",
     "ml-array-sum": "^1.1.6",
+    "ml-array-xy-equally-spaced": "^1.2.1",
+    "ml-baseline-correction-regression": "^1.0.1",
     "ml-direct": "^0.1.3",
-    "ml-gsd": "^12.1.3",
+    "ml-gsd": "^12.1.2",
     "ml-hclust": "^3.1.0",
     "ml-levenberg-marquardt": "^4.1.0",
     "ml-matrix": "^6.10.4",
     "ml-matrix-convolution": "^1.0.0",
     "ml-matrix-peaks-finder": "^1.0.0",
     "ml-peak-shape-generator": "^4.1.2",
+    "ml-signal-processing": "^1.0.3",
     "ml-simple-clustering": "^0.1.0",
     "ml-sparse-matrix": "^2.1.0",
     "ml-spectra-processing": "^12.4.0",
+    "ml-stat": "^1.3.3",
     "ml-tree-set": "^0.1.1",
     "nmr-correlation": "^2.3.3",
     "nmredata": "^0.9.2",

package/src/apodization/apodization.ts

@@ -10,23 +10,25 @@ export interface DataReIm {
   im: DoubleArray;
 }
 
-interface ApodizationOptions {
+export interface ApodizationOptions {
   /**
    * number of points at the end of the shape to apply the window function inverted
    * @default 0
    */
   pointsToShift?: number;
-  compose: ShapeOptions;
+  compose?: ShapeOptions;
 }
-export function apodization(data: DataReIm, options: ApodizationOptions) {
+export function apodization(data: DataReIm, options: ApodizationOptions = {}) {
   const { compose: composeOptions, pointsToShift } = options;
+
+  if (!composeOptions) return { ...data, windowData: [] };
+
   const windowData = compose(composeOptions);
 
   const applyWindowOptions = {
     windowData,
     pointsToShift,
   };
-
   const re = applyWindow(data.re, applyWindowOptions);
   const im = applyWindow(data.im, applyWindowOptions);
 

package/src/apodization/applyWindow.ts

@@ -42,7 +42,6 @@ export function applyWindow(data: DoubleArray, options: ApplyWindowOptions) {
   for (let i = start, j = 0; i < firstEndPoint; i++) {
     output[i] *= windowData[j++];
   }
-
   for (let i = dataLength - 1, j = 0; i > dataLength - pointsToShift - 1; i--) {
     output[i] *= windowData[j++];
   }

package/src/apodization/compose.ts

@@ -36,6 +36,7 @@ export function compose(shapeOptions: ShapeOptions) {
       'length' in shapeOptions ? shapeOptions.length : dataLength - start;
 
     const windowData = getData(getFunction(shape), length);
+
     applyWindow(data, {
       windowData,
       length,

package/src/apodization/getFunction.ts

@@ -1,6 +1,7 @@
 import type { WindowFunctions } from './shapes/WindowFunctions';
 import { exponential } from './shapes/exponential';
 import { lorentzToGauss } from './shapes/lorentzToGauss';
+import { sineBell } from './shapes/sineBell';
 
 export function getFunction(shape: WindowFunctions) {
   const { kind, options } = shape;
@@ -9,6 +10,8 @@ export function getFunction(shape: WindowFunctions) {
       return exponential(options);
     case 'lorentzToGauss':
       return lorentzToGauss(options);
+    case 'sineBell':
+      return sineBell(options);
     default:
       throw Error(`Unknown distribution ${kind as string}`);
   }

package/src/apodization/shapes/WindowFunctions.ts

@@ -1,5 +1,6 @@
 import type { ExponentialOptions } from './exponential';
 import type { LorentzToGaussOptions } from './lorentzToGauss';
+import { SineBellOptions } from './sineBell';
 
 interface Exponential {
   kind: 'exponential';
@@ -11,4 +12,9 @@ interface LorentToGauss {
   options: LorentzToGaussOptions;
 }
 
-export type WindowFunctions = Exponential | LorentToGauss;
+interface SineBell {
+  kind: 'sineBell';
+  options: SineBellOptions;
+}
+
+export type WindowFunctions = Exponential | LorentToGauss | SineBell;

package/src/apodization/shapes/sineBell.ts

@@ -0,0 +1,41 @@
+export interface SineBellOptions {
+  /**
+   * Specifies the exponent of the sine-bell; Non-integer values are allowed.
+   * Common values are 1.0 (for ordinary sine-bell) and 2.0 (for squared-bell functions).
+   * @default 1
+   */
+  exponent?: number;
+  /**
+   * Specifies the starting point of the sine-bell in units of pi radians.
+   * Common values are 0.0 (for a sine window which starts height at 0.0) and
+   * 0.5 (for a cosine window, which starts at height 1.0).
+   * @default 0
+   */
+  offset?: number;
+  /**
+   * Specifies the ending point of the sine-bell in units of pi radians.
+   * Common values are 1.0 (for a window which goes to 0.0 height at the last point) and
+   * 0.95 (for a window which doesn't go all the way to 0.0).
+   * @default 1
+   */
+  end?: number;
+  /**
+   * Specifies the number of points in the window function.
+   */
+  length: number;
+}
+
+export function sineBell(options: SineBellOptions) {
+  const { exponent = 1, offset = 0, end = 1, length } = options;
+
+  if (length === undefined) {
+    throw new Error('length options should exists for sineBell shape');
+  }
+
+  if (end < 0 || end > 1) {
+    throw new Error(`the end parameter should be [0-1]`);
+  }
+  const c1 = Math.PI * offset;
+  const c2 = (Math.PI * (end - offset)) / (length - 1);
+  return (i: number) => Math.pow(Math.sin(c1 + c2 * i), exponent);
+}

package/src/apodization/utils/getData.ts

@@ -9,7 +9,6 @@ export function getData(func: (i: number) => number, length: number) {
     data[i] = value;
     if (value > max) max = value;
   }
-
   for (let i = 0; i < length; i++) data[i] /= max;
   return data;
 }

package/src/filters/Data1D.ts

@@ -0,0 +1,7 @@
+import { DoubleArray } from 'cheminfo-types';
+
+export interface Data1D {
+  x: DoubleArray;
+  re: DoubleArray;
+  im: DoubleArray;
+}

package/src/filters/Entry1D.ts

@@ -0,0 +1,11 @@
+import { Data1D } from './Data1D';
+import { Filter } from './FiltersManager';
+
+export interface Entry1D {
+  id?: string;
+  info: Record<string, any>;
+  originalInfo?: Record<string, any>;
+  data: Data1D;
+  originalData?: Data1D;
+  filters: Array<Filter>;
+}

package/src/filters/ExclusionZone.ts

@@ -0,0 +1,5 @@
+export interface ExclusionZone {
+  id: string;
+  from: number;
+  to: number;
+}

package/src/filters/Filters.ts

@@ -0,0 +1,24 @@
+import * as apodization from './filter1d/apodization';
+import * as baselineCorrection from './filter1d/baselineCorrection';
+import * as digitalFilter from './filter1d/digitalFilter';
+import * as fft from './filter1d/fft';
+import * as phaseCorrection from './filter1d/phaseCorrection';
+import * as shiftX from './filter1d/shiftX';
+import * as zeroFilling from './filter1d/zeroFilling';
+import * as shift2DX from './filter2d/shiftX';
+import * as shift2DY from './filter2d/shiftY';
+
+export const filters: Record<
+  string,
+  { apply: any; reduce: any; isApplicable: any; name: string; id: string }
+> = {
+  apodization,
+  baselineCorrection,
+  digitalFilter,
+  fft,
+  phaseCorrection,
+  shiftX,
+  zeroFilling,
+  shift2DX,
+  shift2DY,
+};

package/src/filters/FiltersManager.ts

@@ -0,0 +1,176 @@
+import { v4 } from '@lukeed/uuid';
+import { Data2D } from 'cheminfo-types';
+
+import { cloneData1D } from '../utilities/cloneData1D';
+import { cloneData2D } from '../utilities/cloneData2D';
+import { Entry2D } from '../xyz/Entry2D';
+
+import { Data1D } from './Data1D';
+import { Entry1D } from './Entry1D';
+import { filters as Filters } from './Filters';
+
+export interface Filter {
+  id: string;
+  name: string;
+  label: string;
+  isDeleteAllow: boolean;
+  flag: boolean | null;
+  value: any;
+  error?: any;
+}
+
+export interface FilterDomainUpdateRules {
+  updateYDomain: boolean;
+  updateXDomain: boolean;
+}
+
+function resetDataToOrigin(datum: Entry1D | Entry2D) {
+  datum.data =
+    datum.info.dimension === 1
+      ? cloneData1D(datum.originalData as Data1D)
+      : cloneData2D(datum.originalData as Data2D);
+
+  datum.info = { ...datum.originalInfo };
+}
+
+/***
+ * @param {object} Filters [{name:'',options:{}},{...}]
+ */
+function applyFilter(
+  datum: Entry1D | Entry2D,
+  filters: any[] = [],
+  forceReapply = false,
+) {
+  let isReduced = false;
+  for (let filter of filters) {
+    const filterOption = {
+      name: filter.name,
+      label: Filters[filter.name].name,
+      value: filter.options,
+    };
+    const previousFilter = lookupForFilter(datum, filter.name);
+    if (previousFilter) {
+      const reduceResult = Filters[filter.name].reduce(
+        previousFilter.value,
+        filterOption.value,
+      );
+      if (reduceResult.once) {
+        if (!isReduced) {
+          isReduced = true;
+        }
+        if (reduceResult.reduce != null && reduceResult.reduce !== undefined) {
+          replaceFilter(datum, previousFilter.id, reduceResult.reduce);
+        }
+      } else {
+        addFilter(
+          datum,
+          filterOption,
+          Object.prototype.hasOwnProperty.call(filter, 'isDeleteAllow')
+            ? filter.isDeleteAllow
+            : true,
+        );
+      }
+    } else {
+      addFilter(
+        datum,
+        filterOption,
+        Object.prototype.hasOwnProperty.call(filter, 'isDeleteAllow')
+          ? filter.isDeleteAllow
+          : true,
+      );
+    }
+  }
+  if (forceReapply) {
+    reapplyFilters(datum);
+  } else if (isReduced) {
+    if (filters.length === 1 && isLastFilter(datum, filters[0].name)) {
+      Filters[filters[0].name].apply(datum, filters[0].options);
+    } else {
+      reapplyFilters(datum);
+    }
+  } else {
+    for (let filter of filters) {
+      Filters[filter.name].apply(datum, filter.options);
+    }
+  }
+}
+
+function isLastFilter(datum: Entry1D | Entry2D, id: string) {
+  const index = datum.filters.findIndex((f) => f.name === id);
+  if (datum.filters.length === index + 1) {
+    return true;
+  }
+  return false;
+}
+
+function lookupForFilter(datum: Entry1D | Entry2D, filterName: string) {
+  return datum.filters.find((f) => f.name === filterName);
+}
+
+function reapplyFilters(datum: Entry1D | Entry2D, filters: any = null) {
+  const _filters = filters || datum.filters;
+  enableFilter(datum, null, null, _filters);
+}
+
+// id filter id
+function enableFilter(
+  datum: Entry1D | Entry2D,
+  id: string | null,
+  checked: boolean | null,
+  filters = null,
+) {
+  datum.filters = datum.filters.slice(0);
+  if (id) {
+    datum.filters = datum.filters.map((filter) => {
+      return { ...filter, flag: filter.id === id ? checked : filter.flag };
+    });
+  }
+
+  resetDataToOrigin(datum);
+
+  const _filters = filters || datum.filters;
+
+  for (let filterIndex = 0; filterIndex < _filters.length; filterIndex++) {
+    const filter = datum.filters[filterIndex];
+    datum.filters[filterIndex] = {
+      ...datum.filters[filterIndex],
+    };
+
+    if (filter.flag) {
+      try {
+        Filters[filter.name].apply(datum, filter.value);
+      } catch (error: any) {
+        datum.filters[filterIndex] = {
+          ...datum.filters[filterIndex],
+          error: error.message,
+        };
+      }
+    }
+  }
+}
+
+function addFilter(
+  datum: Entry1D | Entry2D,
+  filter: any,
+  isDeleteAllow = true,
+) {
+  const id = v4();
+  datum.filters = datum.filters.slice(0);
+  datum.filters.push({
+    ...filter,
+    id,
+    flag: true,
+    isDeleteAllow,
+  });
+}
+
+function replaceFilter(datum: Entry1D | Entry2D, filterID: string, value: any) {
+  // datum.filters = datum.filters.slice(0);
+  const index = datum.filters.findIndex((f) => f.id === filterID);
+  datum.filters[index] = {
+    ...datum.filters[index],
+    value,
+  };
+}
+
+export { applyFilter, reapplyFilters, enableFilter, addFilter };

package/src/filters/MatrixFilter.ts

@@ -0,0 +1,58 @@
+import type { FilterXYType } from 'ml-signal-processing';
+
+interface BaseField {
+  key: string;
+  level: number;
+  name: string;
+  description: string;
+}
+
+interface Field<T> extends BaseField {
+  default: T;
+}
+
+interface LabelField extends BaseField {
+  type: 'label';
+}
+
+interface SelectField extends Field<any> {
+  type: 'select';
+  choices: any[];
+}
+interface StringField extends Field<string> {
+  type: 'string';
+}
+interface NumberField extends Field<number> {
+  type: 'number';
+}
+interface BooleanField extends Field<boolean> {
+  type: 'boolean';
+}
+
+type CommonField =
+  | SelectField
+  | StringField
+  | NumberField
+  | BooleanField
+  | LabelField;
+
+interface ListField extends Field<string[]> {
+  type: 'list';
+  properties: Record<string, CommonField>;
+}
+
+type Properties =
+  | ListField
+  | SelectField
+  | StringField
+  | NumberField
+  | BooleanField
+  | LabelField;
+
+export type MatrixProperties = Record<string /*filed name*/, Properties>;
+
+export interface MatrixFilter {
+  name: FilterXYType['name'] /*filter name*/;
+  properties: MatrixProperties;
+  options: any;
+}

package/src/filters/MatrixOptions.ts

@@ -0,0 +1,26 @@
+import { MatrixFilter } from './MatrixFilter';
+
+import { ExclusionZone } from './ExclusionZone';
+
+export interface MatrixOptions {
+  /**
+   * Matrix generation filters
+   * @default []
+   *
+   */
+  filters: (MatrixFilter & { options: object })[];
+  /**
+   * Exclusion zones
+   * @default []
+   */
+  exclusionsZones: ExclusionZone[];
+  /**
+   * range
+   */
+  range: { from: number; to: number };
+
+  /**
+   * number of points
+   */
+  numberOfPoints: number;
+}