nmr-processing 9.3.5 → 9.3.6

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Files changed (6) hide show
  1. package/lib/utilities/rangeFromSignal.js +12 -3
  2. package/lib/utilities/rangeFromSignal.js.map +1 -1
  3. package/lib-esm/utilities/rangeFromSignal.js +12 -3
  4. package/lib-esm/utilities/rangeFromSignal.js.map +1 -1
  5. package/package.json +5 -5
  6. package/src/utilities/rangeFromSignal.ts +11 -3
package/lib/utilities/rangeFromSignal.js CHANGED
@@ -6,9 +6,18 @@ function rangeFromSignal(signal, options) {
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  const { nucleus = '1h', frequency = 400 } = options;
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  const { tolerance = getTolerance(nucleus) / frequency } = options;
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  let halfWidth = 0;
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- for (const js of signal.js || []) {
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- const { coupling, multiplicity = 'd' } = js;
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- halfWidth += (couplingValues_1.couplingValues[multiplicity] * coupling) / frequency;
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+ const { js: jCouplings = [], multiplicity } = signal;
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+ if (jCouplings.length > 0) {
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+ for (const js of jCouplings) {
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+ const { coupling, multiplicity = 'd' } = js;
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+ halfWidth += (couplingValues_1.couplingValues[multiplicity] * coupling) / frequency;
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+ }
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+ }
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+ else if (multiplicity === 'm') {
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+ halfWidth = 16 / frequency;
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+ }
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+ else if (multiplicity === 'b' || multiplicity === 'br s') {
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+ halfWidth = 7 / frequency;
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  }
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  halfWidth = tolerance + halfWidth / 2;
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  return {
package/lib/utilities/rangeFromSignal.js.map CHANGED
@@ -1 +1 @@
1
- {"version":3,"file":"rangeFromSignal.js","sourceRoot":"","sources":["../../src/utilities/rangeFromSignal.ts"],"names":[],"mappings":";;;AAAA,gEAA6D;AAoB7D,SAAgB,eAAe,CAC7B,MAAmB,EACnB,OAA+B;IAE/B,MAAM,EAAE,OAAO,GAAG,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IACpD,MAAM,EAAE,SAAS,GAAG,YAAY,CAAC,OAAO,CAAC,GAAG,SAAS,EAAE,GAAG,OAAO,CAAC;IAElE,IAAI,SAAS,GAAG,CAAC,CAAC;IAClB,KAAK,MAAM,EAAE,IAAI,MAAM,CAAC,EAAE,IAAI,EAAE,EAAE;QAChC,MAAM,EAAE,QAAQ,EAAE,YAAY,GAAG,GAAG,EAAE,GAAG,EAAE,CAAC;QAC5C,SAAS,IAAI,CAAC,+BAAc,CAAC,YAAY,CAAC,GAAG,QAAQ,CAAC,GAAG,SAAS,CAAC;KACpE;IAED,SAAS,GAAG,SAAS,GAAG,SAAS,GAAG,CAAC,CAAC;IACtC,OAAO;QACL,IAAI,EAAE,MAAM,CAAC,KAAK,GAAG,SAAS;QAC9B,EAAE,EAAE,MAAM,CAAC,KAAK,GAAG,SAAS;KAC7B,CAAC;AACJ,CAAC;AAlBD,0CAkBC;AAED,SAAS,YAAY,CAAC,OAAe;IACnC,QAAQ,OAAO,CAAC,iBAAiB,EAAE,EAAE;QACnC,KAAK,IAAI;YACP,OAAO,GAAG,CAAC;QACb,KAAK,KAAK;YACR,OAAO,CAAC,CAAC;QACX;YACE,OAAO,CAAC,CAAC;KACZ;AACH,CAAC"}
1
+ {"version":3,"file":"rangeFromSignal.js","sourceRoot":"","sources":["../../src/utilities/rangeFromSignal.ts"],"names":[],"mappings":";;;AAAA,gEAA6D;AAoB7D,SAAgB,eAAe,CAC7B,MAAmB,EACnB,OAA+B;IAE/B,MAAM,EAAE,OAAO,GAAG,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IACpD,MAAM,EAAE,SAAS,GAAG,YAAY,CAAC,OAAO,CAAC,GAAG,SAAS,EAAE,GAAG,OAAO,CAAC;IAElE,IAAI,SAAS,GAAG,CAAC,CAAC;IAClB,MAAM,EAAE,EAAE,EAAE,UAAU,GAAG,EAAE,EAAE,YAAY,EAAE,GAAG,MAAM,CAAC;IACrD,IAAI,UAAU,CAAC,MAAM,GAAG,CAAC,EAAE;QACzB,KAAK,MAAM,EAAE,IAAI,UAAU,EAAE;YAC3B,MAAM,EAAE,QAAQ,EAAE,YAAY,GAAG,GAAG,EAAE,GAAG,EAAE,CAAC;YAC5C,SAAS,IAAI,CAAC,+BAAc,CAAC,YAAY,CAAC,GAAG,QAAQ,CAAC,GAAG,SAAS,CAAC;SACpE;KACF;SAAM,IAAI,YAAY,KAAK,GAAG,EAAE;QAC/B,SAAS,GAAG,EAAE,GAAG,SAAS,CAAC;KAC5B;SAAM,IAAI,YAAY,KAAK,GAAG,IAAI,YAAY,KAAK,MAAM,EAAE;QAC1D,SAAS,GAAG,CAAC,GAAG,SAAS,CAAC;KAC3B;IAED,SAAS,GAAG,SAAS,GAAG,SAAS,GAAG,CAAC,CAAC;IAEtC,OAAO;QACL,IAAI,EAAE,MAAM,CAAC,KAAK,GAAG,SAAS;QAC9B,EAAE,EAAE,MAAM,CAAC,KAAK,GAAG,SAAS;KAC7B,CAAC;AACJ,CAAC;AA1BD,0CA0BC;AAED,SAAS,YAAY,CAAC,OAAe;IACnC,QAAQ,OAAO,CAAC,iBAAiB,EAAE,EAAE;QACnC,KAAK,IAAI;YACP,OAAO,GAAG,CAAC;QACb,KAAK,KAAK;YACR,OAAO,CAAC,CAAC;QACX;YACE,OAAO,CAAC,CAAC;KACZ;AACH,CAAC"}
package/lib-esm/utilities/rangeFromSignal.js CHANGED
@@ -3,9 +3,18 @@ export function rangeFromSignal(signal, options) {
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  const { nucleus = '1h', frequency = 400 } = options;
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  const { tolerance = getTolerance(nucleus) / frequency } = options;
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  let halfWidth = 0;
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- for (const js of signal.js || []) {
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- const { coupling, multiplicity = 'd' } = js;
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- halfWidth += (couplingValues[multiplicity] * coupling) / frequency;
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+ const { js: jCouplings = [], multiplicity } = signal;
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+ if (jCouplings.length > 0) {
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+ for (const js of jCouplings) {
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+ const { coupling, multiplicity = 'd' } = js;
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+ halfWidth += (couplingValues[multiplicity] * coupling) / frequency;
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+ }
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+ }
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+ else if (multiplicity === 'm') {
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+ halfWidth = 16 / frequency;
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+ }
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+ else if (multiplicity === 'b' || multiplicity === 'br s') {
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+ halfWidth = 7 / frequency;
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  }
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  halfWidth = tolerance + halfWidth / 2;
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  return {
package/lib-esm/utilities/rangeFromSignal.js.map CHANGED
@@ -1 +1 @@
1
- {"version":3,"file":"rangeFromSignal.js","sourceRoot":"","sources":["../../src/utilities/rangeFromSignal.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,cAAc,EAAE,MAAM,6BAA6B,CAAC;AAoB7D,MAAM,UAAU,eAAe,CAC7B,MAAmB,EACnB,OAA+B;IAE/B,MAAM,EAAE,OAAO,GAAG,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IACpD,MAAM,EAAE,SAAS,GAAG,YAAY,CAAC,OAAO,CAAC,GAAG,SAAS,EAAE,GAAG,OAAO,CAAC;IAElE,IAAI,SAAS,GAAG,CAAC,CAAC;IAClB,KAAK,MAAM,EAAE,IAAI,MAAM,CAAC,EAAE,IAAI,EAAE,EAAE;QAChC,MAAM,EAAE,QAAQ,EAAE,YAAY,GAAG,GAAG,EAAE,GAAG,EAAE,CAAC;QAC5C,SAAS,IAAI,CAAC,cAAc,CAAC,YAAY,CAAC,GAAG,QAAQ,CAAC,GAAG,SAAS,CAAC;KACpE;IAED,SAAS,GAAG,SAAS,GAAG,SAAS,GAAG,CAAC,CAAC;IACtC,OAAO;QACL,IAAI,EAAE,MAAM,CAAC,KAAK,GAAG,SAAS;QAC9B,EAAE,EAAE,MAAM,CAAC,KAAK,GAAG,SAAS;KAC7B,CAAC;AACJ,CAAC;AAED,SAAS,YAAY,CAAC,OAAe;IACnC,QAAQ,OAAO,CAAC,iBAAiB,EAAE,EAAE;QACnC,KAAK,IAAI;YACP,OAAO,GAAG,CAAC;QACb,KAAK,KAAK;YACR,OAAO,CAAC,CAAC;QACX;YACE,OAAO,CAAC,CAAC;KACZ;AACH,CAAC"}
1
+ {"version":3,"file":"rangeFromSignal.js","sourceRoot":"","sources":["../../src/utilities/rangeFromSignal.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,cAAc,EAAE,MAAM,6BAA6B,CAAC;AAoB7D,MAAM,UAAU,eAAe,CAC7B,MAAmB,EACnB,OAA+B;IAE/B,MAAM,EAAE,OAAO,GAAG,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IACpD,MAAM,EAAE,SAAS,GAAG,YAAY,CAAC,OAAO,CAAC,GAAG,SAAS,EAAE,GAAG,OAAO,CAAC;IAElE,IAAI,SAAS,GAAG,CAAC,CAAC;IAClB,MAAM,EAAE,EAAE,EAAE,UAAU,GAAG,EAAE,EAAE,YAAY,EAAE,GAAG,MAAM,CAAC;IACrD,IAAI,UAAU,CAAC,MAAM,GAAG,CAAC,EAAE;QACzB,KAAK,MAAM,EAAE,IAAI,UAAU,EAAE;YAC3B,MAAM,EAAE,QAAQ,EAAE,YAAY,GAAG,GAAG,EAAE,GAAG,EAAE,CAAC;YAC5C,SAAS,IAAI,CAAC,cAAc,CAAC,YAAY,CAAC,GAAG,QAAQ,CAAC,GAAG,SAAS,CAAC;SACpE;KACF;SAAM,IAAI,YAAY,KAAK,GAAG,EAAE;QAC/B,SAAS,GAAG,EAAE,GAAG,SAAS,CAAC;KAC5B;SAAM,IAAI,YAAY,KAAK,GAAG,IAAI,YAAY,KAAK,MAAM,EAAE;QAC1D,SAAS,GAAG,CAAC,GAAG,SAAS,CAAC;KAC3B;IAED,SAAS,GAAG,SAAS,GAAG,SAAS,GAAG,CAAC,CAAC;IAEtC,OAAO;QACL,IAAI,EAAE,MAAM,CAAC,KAAK,GAAG,SAAS;QAC9B,EAAE,EAAE,MAAM,CAAC,KAAK,GAAG,SAAS;KAC7B,CAAC;AACJ,CAAC;AAED,SAAS,YAAY,CAAC,OAAe;IACnC,QAAQ,OAAO,CAAC,iBAAiB,EAAE,EAAE;QACnC,KAAK,IAAI;YACP,OAAO,GAAG,CAAC;QACb,KAAK,KAAK;YACR,OAAO,CAAC,CAAC;QACX;YACE,OAAO,CAAC,CAAC;KACZ;AACH,CAAC"}
package/package.json CHANGED
@@ -1,6 +1,6 @@
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  {
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  "name": "nmr-processing",
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- "version": "9.3.5",
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+ "version": "9.3.6",
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  "description": "Pure functions allowing to process NMR spectra.",
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  "main": "./lib/index.js",
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  "module": "./lib-esm/index.js",
@@ -41,15 +41,15 @@
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  "@types/jest": "^29.2.3",
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  "cheminfo-build": "^1.1.11",
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  "cheminfo-types": "^1.4.0",
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- "eslint": "^8.28.0",
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+ "eslint": "^8.34.0",
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  "eslint-config-cheminfo-typescript": "^11.2.2",
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  "jest": "^29.3.1",
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  "jest-matcher-deep-close-to": "^3.0.2",
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  "md5": "^2.3.0",
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  "nmr-xy-testdata": "^0.5.1",
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  "openchemlib": "^8.0.1",
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- "prettier": "^2.8.0",
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- "rimraf": "^3.0.2",
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+ "prettier": "^2.8.4",
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+ "rimraf": "^4.1.2",
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  "ts-jest": "^29.0.3",
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  "typescript": "^4.9.3"
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  },
@@ -74,7 +74,7 @@
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  "ml-peak-shape-generator": "^4.1.2",
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  "ml-simple-clustering": "^0.1.0",
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  "ml-sparse-matrix": "^2.1.0",
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- "ml-spectra-processing": "^11.14.0",
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+ "ml-spectra-processing": "^11.17.0",
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  "ml-tree-set": "^0.1.1",
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  "nmr-correlation": "^2.3.3",
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  "nmredata": "^0.9.2",
package/src/utilities/rangeFromSignal.ts CHANGED
@@ -26,12 +26,20 @@ export function rangeFromSignal(
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  const { tolerance = getTolerance(nucleus) / frequency } = options;
27
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  let halfWidth = 0;
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- for (const js of signal.js || []) {
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- const { coupling, multiplicity = 'd' } = js;
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- halfWidth += (couplingValues[multiplicity] * coupling) / frequency;
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+ const { js: jCouplings = [], multiplicity } = signal;
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+ if (jCouplings.length > 0) {
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+ for (const js of jCouplings) {
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+ const { coupling, multiplicity = 'd' } = js;
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+ halfWidth += (couplingValues[multiplicity] * coupling) / frequency;
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+ }
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+ } else if (multiplicity === 'm') {
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+ halfWidth = 16 / frequency;
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+ } else if (multiplicity === 'b' || multiplicity === 'br s') {
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+ halfWidth = 7 / frequency;
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  }
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  halfWidth = tolerance + halfWidth / 2;
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+
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  return {
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  from: signal.delta - halfWidth,
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  to: signal.delta + halfWidth,