nmr-processing 9.4.0 → 9.4.1

package/lib/constants/MultiplicityPatterns.d.ts

@@ -0,0 +1,7 @@
+export interface MultipletDefinition {
+    label: string;
+    value: string;
+    names: string[];
+    multiplicity: number | null;
+}
+export declare const MultiplicityPatterns: MultipletDefinition[];

package/lib/constants/MultiplicityPatterns.js

@@ -0,0 +1,31 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.MultiplicityPatterns = void 0;
+exports.MultiplicityPatterns = [
+    { label: 'singlet', value: 's', multiplicity: 1, names: ['br s'] },
+    { label: 'doublet', value: 'd', multiplicity: 2, names: [] },
+    { label: 'triplet', value: 't', multiplicity: 3, names: [] },
+    { label: 'quartet', value: 'q', multiplicity: 4, names: [] },
+    {
+        label: 'quintet',
+        value: 'i',
+        multiplicity: 5,
+        names: ['quint', 'qui', 'qnt', 'pentet', 'pnt', 'pent'],
+    },
+    {
+        label: 'sextet',
+        value: 'h',
+        multiplicity: 6,
+        names: ['x', 'sxt', 'sext', 'hexuplet'],
+    },
+    {
+        label: 'septet',
+        value: 'p',
+        multiplicity: 7,
+        names: ['sept', 'spt', 'heptet', 'hpt', 'hept'],
+    },
+    { label: 'octet', value: 'o', multiplicity: 8, names: ['oct'] },
+    { label: 'nonet', value: 'n', multiplicity: 9, names: ['non'] },
+    { label: 'massive', value: 'm', multiplicity: null, names: [] },
+];
+//# sourceMappingURL=MultiplicityPatterns.js.map

package/lib/constants/MultiplicityPatterns.js.map

@@ -0,0 +1 @@
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package/lib/constants/couplingPatterns.js

@@ -1,15 +1,6 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.couplingPatterns = void 0;
-exports.couplingPatterns = [
-    's',
-    'd',
-    't',
-    'q',
-    'quint',
-    'h',
-    'sept',
-    'o',
-    'n',
-];
+const MultiplicityPatterns_1 = require("./MultiplicityPatterns");
+exports.couplingPatterns = MultiplicityPatterns_1.MultiplicityPatterns.map((m) => m.value);
 //# sourceMappingURL=couplingPatterns.js.map

package/lib/constants/couplingPatterns.js.map

@@ -1 +1 @@
-{"version":3,"file":"couplingPatterns.js","sourceRoot":"","sources":["../../src/constants/couplingPatterns.ts"],"names":[],"mappings":";;;AAAa,QAAA,gBAAgB,GAAG;IAC9B,GAAG;IACH,GAAG;IACH,GAAG;IACH,GAAG;IACH,OAAO;IACP,GAAG;IACH,MAAM;IACN,GAAG;IACH,GAAG;CACJ,CAAC"}
+{"version":3,"file":"couplingPatterns.js","sourceRoot":"","sources":["../../src/constants/couplingPatterns.ts"],"names":[],"mappings":";;;AAAA,iEAA8D;AAEjD,QAAA,gBAAgB,GAAG,2CAAoB,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC"}

package/lib/constants/couplingValues.js

@@ -1,19 +1,15 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.couplingValues = void 0;
-exports.couplingValues = {
-    s: 0,
-    d: 1,
-    t: 2,
-    q: 3,
-    quint: 4,
-    h: 5,
-    hex: 5,
-    hept: 6,
-    sept: 6,
-    oct: 7,
-    o: 7,
-    non: 8,
-    n: 8,
-};
+const MultiplicityPatterns_1 = require("./MultiplicityPatterns");
+const result = {};
+for (const { value, multiplicity, names } of MultiplicityPatterns_1.MultiplicityPatterns) {
+    if (multiplicity)
+        result[value] = multiplicity - 1;
+    for (const name of names) {
+        if (multiplicity)
+            result[name] = multiplicity - 1;
+    }
+}
+exports.couplingValues = result;
 //# sourceMappingURL=couplingValues.js.map

package/lib/constants/couplingValues.js.map

@@ -1 +1 @@
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+{"version":3,"file":"couplingValues.js","sourceRoot":"","sources":["../../src/constants/couplingValues.ts"],"names":[],"mappings":";;;AAAA,iEAA8D;AAE9D,MAAM,MAAM,GAA8B,EAAE,CAAC;AAC7C,KAAK,MAAM,EAAE,KAAK,EAAE,YAAY,EAAE,KAAK,EAAE,IAAI,2CAAoB,EAAE;IACjE,IAAI,YAAY;QAAE,MAAM,CAAC,KAAK,CAAC,GAAG,YAAY,GAAG,CAAC,CAAC;IACnD,KAAK,MAAM,IAAI,IAAI,KAAK,EAAE;QACxB,IAAI,YAAY;YAAE,MAAM,CAAC,IAAI,CAAC,GAAG,YAAY,GAAG,CAAC,CAAC;KACnD;CACF;AACY,QAAA,cAAc,GAAG,MAAM,CAAC"}

package/lib/index.d.ts

@@ -23,6 +23,7 @@ export * from './signals/optimizeSignals';
 export * from './signals/signalsToFID';
 export * from './signal/signalJoinCouplings';
 export * from './utilities/resurrect';
+export * from './utilities/splitPatterns';
 export * from './utilities/rangeFromSignal';
 export * from './utilities/getFrequency';
 export * from './xy/xyAutoPeaksPicking';
@@ -36,6 +37,7 @@ export * from './databases/protonImpurities';
 export * from './peaks/solventSuppression';
 export * from './ranges/markSolventSignal';
 export * from './apodization/apodization';
+export * from './constants/MultiplicityPatterns';
 export type { NMRSignal1D } from './signals/NMRSignal1D';
 export type { NMRSignal2D, Signal2DProjection } from './xyz/NMRSignal2D';
 export type { NMRRange } from './xy/NMRRange';

package/lib/index.js

@@ -39,6 +39,7 @@ __exportStar(require("./signals/optimizeSignals"), exports);
 __exportStar(require("./signals/signalsToFID"), exports);
 __exportStar(require("./signal/signalJoinCouplings"), exports);
 __exportStar(require("./utilities/resurrect"), exports);
+__exportStar(require("./utilities/splitPatterns"), exports);
 __exportStar(require("./utilities/rangeFromSignal"), exports);
 __exportStar(require("./utilities/getFrequency"), exports);
 __exportStar(require("./xy/xyAutoPeaksPicking"), exports);
@@ -52,4 +53,5 @@ __exportStar(require("./databases/protonImpurities"), exports);
 __exportStar(require("./peaks/solventSuppression"), exports);
 __exportStar(require("./ranges/markSolventSignal"), exports);
 __exportStar(require("./apodization/apodization"), exports);
+__exportStar(require("./constants/MultiplicityPatterns"), exports);
 //# sourceMappingURL=index.js.map

package/lib/index.js.map

@@ -1 +1 @@
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package/lib/utilities/splitPatterns.js

@@ -1,10 +1,17 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.splitPatterns = void 0;
+const MultiplicityPatterns_1 = require("../constants/MultiplicityPatterns");
+let possiblePatterns = [];
+for (const { label, value, names } of MultiplicityPatterns_1.MultiplicityPatterns) {
+    possiblePatterns.push(label, value, ...names);
+}
+possiblePatterns = possiblePatterns.sort((a, b) => b.length - a.length);
 function splitPatterns(multiplet) {
     if (/^\s*$/.exec(multiplet))
         return [];
-    let result = multiplet.match(/ *(quint|hex|sept|hept|oct|nona|non|s|d|t|q|h|o|n) */g);
+    const regexp = new RegExp(possiblePatterns.join('|'), 'g');
+    let result = multiplet.match(regexp);
     if (result)
         return result.map((entry) => entry.trim());
     return [multiplet];

package/lib/utilities/splitPatterns.js.map

@@ -1 +1 @@
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+{"version":3,"file":"splitPatterns.js","sourceRoot":"","sources":["../../src/utilities/splitPatterns.ts"],"names":[],"mappings":";;;AAAA,4EAAyE;AAEzE,IAAI,gBAAgB,GAAa,EAAE,CAAC;AACpC,KAAK,MAAM,EAAE,KAAK,EAAE,KAAK,EAAE,KAAK,EAAE,IAAI,2CAAoB,EAAE;IAC1D,gBAAgB,CAAC,IAAI,CAAC,KAAK,EAAE,KAAK,EAAE,GAAG,KAAK,CAAC,CAAC;CAC/C;AACD,gBAAgB,GAAG,gBAAgB,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,MAAM,GAAG,CAAC,CAAC,MAAM,CAAC,CAAC;AAExE,SAAgB,aAAa,CAAC,SAAiB;IAC7C,IAAI,OAAO,CAAC,IAAI,CAAC,SAAS,CAAC;QAAE,OAAO,EAAE,CAAC;IACvC,MAAM,MAAM,GAAG,IAAI,MAAM,CAAC,gBAAgB,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,GAAG,CAAC,CAAC;IAC3D,IAAI,MAAM,GAAG,SAAS,CAAC,KAAK,CAAC,MAAM,CAAC,CAAC;IACrC,IAAI,MAAM;QAAE,OAAO,MAAM,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,IAAI,EAAE,CAAC,CAAC;IACvD,OAAO,CAAC,SAAS,CAAC,CAAC;AACrB,CAAC;AAND,sCAMC"}

package/lib-esm/constants/MultiplicityPatterns.js

@@ -0,0 +1,28 @@
+export const MultiplicityPatterns = [
+    { label: 'singlet', value: 's', multiplicity: 1, names: ['br s'] },
+    { label: 'doublet', value: 'd', multiplicity: 2, names: [] },
+    { label: 'triplet', value: 't', multiplicity: 3, names: [] },
+    { label: 'quartet', value: 'q', multiplicity: 4, names: [] },
+    {
+        label: 'quintet',
+        value: 'i',
+        multiplicity: 5,
+        names: ['quint', 'qui', 'qnt', 'pentet', 'pnt', 'pent'],
+    },
+    {
+        label: 'sextet',
+        value: 'h',
+        multiplicity: 6,
+        names: ['x', 'sxt', 'sext', 'hexuplet'],
+    },
+    {
+        label: 'septet',
+        value: 'p',
+        multiplicity: 7,
+        names: ['sept', 'spt', 'heptet', 'hpt', 'hept'],
+    },
+    { label: 'octet', value: 'o', multiplicity: 8, names: ['oct'] },
+    { label: 'nonet', value: 'n', multiplicity: 9, names: ['non'] },
+    { label: 'massive', value: 'm', multiplicity: null, names: [] },
+];
+//# sourceMappingURL=MultiplicityPatterns.js.map

package/lib-esm/constants/MultiplicityPatterns.js.map

@@ -0,0 +1 @@
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package/lib-esm/constants/couplingPatterns.js

@@ -1,12 +1,3 @@
-export const couplingPatterns = [
-    's',
-    'd',
-    't',
-    'q',
-    'quint',
-    'h',
-    'sept',
-    'o',
-    'n',
-];
+import { MultiplicityPatterns } from './MultiplicityPatterns';
+export const couplingPatterns = MultiplicityPatterns.map((m) => m.value);
 //# sourceMappingURL=couplingPatterns.js.map

package/lib-esm/constants/couplingPatterns.js.map

@@ -1 +1 @@
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package/lib-esm/constants/couplingValues.js

@@ -1,16 +1,12 @@
-export const couplingValues = {
-    s: 0,
-    d: 1,
-    t: 2,
-    q: 3,
-    quint: 4,
-    h: 5,
-    hex: 5,
-    hept: 6,
-    sept: 6,
-    oct: 7,
-    o: 7,
-    non: 8,
-    n: 8,
-};
+import { MultiplicityPatterns } from './MultiplicityPatterns';
+const result = {};
+for (const { value, multiplicity, names } of MultiplicityPatterns) {
+    if (multiplicity)
+        result[value] = multiplicity - 1;
+    for (const name of names) {
+        if (multiplicity)
+            result[name] = multiplicity - 1;
+    }
+}
+export const couplingValues = result;
 //# sourceMappingURL=couplingValues.js.map

package/lib-esm/constants/couplingValues.js.map

@@ -1 +1 @@
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package/lib-esm/index.js

@@ -23,6 +23,7 @@ export * from './signals/optimizeSignals';
 export * from './signals/signalsToFID';
 export * from './signal/signalJoinCouplings';
 export * from './utilities/resurrect';
+export * from './utilities/splitPatterns';
 export * from './utilities/rangeFromSignal';
 export * from './utilities/getFrequency';
 export * from './xy/xyAutoPeaksPicking';
@@ -36,4 +37,5 @@ export * from './databases/protonImpurities';
 export * from './peaks/solventSuppression';
 export * from './ranges/markSolventSignal';
 export * from './apodization/apodization';
+export * from './constants/MultiplicityPatterns';
 //# sourceMappingURL=index.js.map

package/lib-esm/index.js.map

@@ -1 +1 @@
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+{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,cAAc,oBAAoB,CAAC;AACnC,cAAc,wBAAwB,CAAC;AACvC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,mBAAmB,CAAC;AAClC,cAAc,kBAAkB,CAAC;AAEjC,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,gCAAgC,CAAC;AAE/C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,gCAAgC,CAAC;AAC/C,cAAc,6BAA6B,CAAC;AAE5C,cAAc,sBAAsB,CAAC;AACrC,cAAc,qBAAqB,CAAC;AAEpC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AACtC,cAAc,wBAAwB,CAAC;AACvC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,wBAAwB,CAAC;AACvC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,uBAAuB,CAAC;AACtC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,6BAA6B,CAAC;AAC5C,cAAc,0BAA0B,CAAC;AAEzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AAEzC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AAEtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC;AAE7C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAE3C,cAAc,2BAA2B,CAAC;AAE1C,cAAc,kCAAkC,CAAC"}

package/lib-esm/utilities/splitPatterns.js

@@ -1,7 +1,14 @@
+import { MultiplicityPatterns } from '../constants/MultiplicityPatterns';
+let possiblePatterns = [];
+for (const { label, value, names } of MultiplicityPatterns) {
+    possiblePatterns.push(label, value, ...names);
+}
+possiblePatterns = possiblePatterns.sort((a, b) => b.length - a.length);
 export function splitPatterns(multiplet) {
     if (/^\s*$/.exec(multiplet))
         return [];
-    let result = multiplet.match(/ *(quint|hex|sept|hept|oct|nona|non|s|d|t|q|h|o|n) */g);
+    const regexp = new RegExp(possiblePatterns.join('|'), 'g');
+    let result = multiplet.match(regexp);
     if (result)
         return result.map((entry) => entry.trim());
     return [multiplet];

package/lib-esm/utilities/splitPatterns.js.map

@@ -1 +1 @@
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+{"version":3,"file":"splitPatterns.js","sourceRoot":"","sources":["../../src/utilities/splitPatterns.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,oBAAoB,EAAE,MAAM,mCAAmC,CAAC;AAEzE,IAAI,gBAAgB,GAAa,EAAE,CAAC;AACpC,KAAK,MAAM,EAAE,KAAK,EAAE,KAAK,EAAE,KAAK,EAAE,IAAI,oBAAoB,EAAE;IAC1D,gBAAgB,CAAC,IAAI,CAAC,KAAK,EAAE,KAAK,EAAE,GAAG,KAAK,CAAC,CAAC;CAC/C;AACD,gBAAgB,GAAG,gBAAgB,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,MAAM,GAAG,CAAC,CAAC,MAAM,CAAC,CAAC;AAExE,MAAM,UAAU,aAAa,CAAC,SAAiB;IAC7C,IAAI,OAAO,CAAC,IAAI,CAAC,SAAS,CAAC;QAAE,OAAO,EAAE,CAAC;IACvC,MAAM,MAAM,GAAG,IAAI,MAAM,CAAC,gBAAgB,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,GAAG,CAAC,CAAC;IAC3D,IAAI,MAAM,GAAG,SAAS,CAAC,KAAK,CAAC,MAAM,CAAC,CAAC;IACrC,IAAI,MAAM;QAAE,OAAO,MAAM,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,IAAI,EAAE,CAAC,CAAC;IACvD,OAAO,CAAC,SAAS,CAAC,CAAC;AACrB,CAAC"}

package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "nmr-processing",
-  "version": "9.4.0",
+  "version": "9.4.1",
   "description": "Pure functions allowing to process NMR spectra.",
   "main": "./lib/index.js",
   "module": "./lib-esm/index.js",
@@ -54,7 +54,7 @@
     "typescript": "^5.0.2"
   },
   "dependencies": {
-    "@lukeed/uuid": "^2.0.0",
+    "@lukeed/uuid": "^2.0.1",
     "binary-search": "^1.3.6",
     "cross-fetch": "^3.1.5",
     "form-data": "^4.0.0",
@@ -74,7 +74,7 @@
     "ml-peak-shape-generator": "^4.1.2",
     "ml-simple-clustering": "^0.1.0",
     "ml-sparse-matrix": "^2.1.0",
-    "ml-spectra-processing": "^12.0.0",
+    "ml-spectra-processing": "^12.4.0",
     "ml-tree-set": "^0.1.1",
     "nmr-correlation": "^2.3.3",
     "nmredata": "^0.9.2",

package/src/constants/MultiplicityPatterns.ts

@@ -0,0 +1,34 @@
+export interface MultipletDefinition {
+  label: string;
+  value: string;
+  names: string[];
+  multiplicity: number | null;
+}
+
+export const MultiplicityPatterns: MultipletDefinition[] = [
+  { label: 'singlet', value: 's', multiplicity: 1, names: ['br s'] },
+  { label: 'doublet', value: 'd', multiplicity: 2, names: [] },
+  { label: 'triplet', value: 't', multiplicity: 3, names: [] },
+  { label: 'quartet', value: 'q', multiplicity: 4, names: [] },
+  {
+    label: 'quintet',
+    value: 'i',
+    multiplicity: 5,
+    names: ['quint', 'qui', 'qnt', 'pentet', 'pnt', 'pent'],
+  },
+  {
+    label: 'sextet',
+    value: 'h',
+    multiplicity: 6,
+    names: ['x', 'sxt', 'sext', 'hexuplet'],
+  },
+  {
+    label: 'septet',
+    value: 'p',
+    multiplicity: 7,
+    names: ['sept', 'spt', 'heptet', 'hpt', 'hept'],
+  },
+  { label: 'octet', value: 'o', multiplicity: 8, names: ['oct'] },
+  { label: 'nonet', value: 'n', multiplicity: 9, names: ['non'] },
+  { label: 'massive', value: 'm', multiplicity: null, names: [] },
+];

package/src/constants/couplingPatterns.ts

@@ -1,11 +1,3 @@
-export const couplingPatterns = [
-  's',
-  'd',
-  't',
-  'q',
-  'quint',
-  'h',
-  'sept',
-  'o',
-  'n',
-];
+import { MultiplicityPatterns } from './MultiplicityPatterns';
+
+export const couplingPatterns = MultiplicityPatterns.map((m) => m.value);

package/src/constants/couplingValues.ts

@@ -1,15 +1,10 @@
-export const couplingValues: { [key: string]: number } = {
-  s: 0,
-  d: 1,
-  t: 2,
-  q: 3,
-  quint: 4,
-  h: 5,
-  hex: 5,
-  hept: 6,
-  sept: 6,
-  oct: 7,
-  o: 7,
-  non: 8,
-  n: 8,
-};
+import { MultiplicityPatterns } from './MultiplicityPatterns';
+
+const result: { [key: string]: number } = {};
+for (const { value, multiplicity, names } of MultiplicityPatterns) {
+  if (multiplicity) result[value] = multiplicity - 1;
+  for (const name of names) {
+    if (multiplicity) result[name] = multiplicity - 1;
+  }
+}
+export const couplingValues = result;

package/src/index.ts

@@ -29,6 +29,7 @@ export * from './signals/signalsToFID';
 export * from './signal/signalJoinCouplings';
 
 export * from './utilities/resurrect';
+export * from './utilities/splitPatterns';
 export * from './utilities/rangeFromSignal';
 export * from './utilities/getFrequency';
 
@@ -48,6 +49,8 @@ export * from './ranges/markSolventSignal';
 
 export * from './apodization/apodization';
 
+export * from './constants/MultiplicityPatterns';
+
 export type { NMRSignal1D } from './signals/NMRSignal1D';
 export type { NMRSignal2D, Signal2DProjection } from './xyz/NMRSignal2D';
 export type { NMRRange } from './xy/NMRRange';

package/src/utilities/splitPatterns.ts

@@ -1,8 +1,15 @@
+import { MultiplicityPatterns } from '../constants/MultiplicityPatterns';
+
+let possiblePatterns: string[] = [];
+for (const { label, value, names } of MultiplicityPatterns) {
+  possiblePatterns.push(label, value, ...names);
+}
+possiblePatterns = possiblePatterns.sort((a, b) => b.length - a.length);
+
 export function splitPatterns(multiplet: string) {
   if (/^\s*$/.exec(multiplet)) return [];
-  let result = multiplet.match(
-    / *(quint|hex|sept|hept|oct|nona|non|s|d|t|q|h|o|n) */g,
-  );
+  const regexp = new RegExp(possiblePatterns.join('|'), 'g');
+  let result = multiplet.match(regexp);
   if (result) return result.map((entry) => entry.trim());
   return [multiplet];
 }