nmr-processing 9.3.4 → 9.3.5-pre.1676362035

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
@@ -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 = [], multiplicity } = signal;
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+ if ((signal.js || []).length > 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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+ }
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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 {
@@ -1 +1 @@
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- {"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"}
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+ {"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,GAAG,EAAE,EAAE,YAAY,EAAE,GAAG,MAAM,CAAC;IACzC,IAAI,CAAC,MAAM,CAAC,EAAE,IAAI,EAAE,CAAC,CAAC,MAAM,GAAG,CAAC,EAAE;QAChC,KAAK,MAAM,EAAE,IAAI,MAAM,CAAC,EAAE,IAAI,EAAE,EAAE;YAChC,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"}
@@ -22,7 +22,7 @@ function resurrectRange(part, options = {}) {
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  if (integrationParts.length === 1) {
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  range.integration = Number(integrationParts[0].replace('H', ''));
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  }
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- const multiplicityParts = insideParts.filter((part) => part.match(/^[a-zA-Z]+$/));
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+ const multiplicityParts = insideParts.filter((part) => part.match(/^([br ]*)[a-zA-Z]+$/));
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  if (multiplicityParts.length === 1) {
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  const multiplicity = multiplicityParts[0];
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  if (multiplicity === 'm') {
@@ -1 +1 @@
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+ {"version":3,"file":"resurrectRange.js","sourceRoot":"","sources":["../../src/utilities/resurrectRange.ts"],"names":[],"mappings":";;;AAGA,uDAAoD;AACpD,yDAAsD;AACtD,mDAAgD;AAEhD,SAAgB,cAAc,CAAC,IAAY,EAAE,UAAe,EAAE;IAC5D,MAAM,EAAE,OAAO,GAAG,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IACpD,MAAM,KAAK,GAAG,IAAA,mCAAgB,EAAC,IAAI,CAAC,CAAC;IACrC,IAAI,CAAC,KAAK,CAAC,MAAM;QAAE,OAAO;IAE1B,MAAM,WAAW,GAAG,2CAA2C,CAAC,IAAI,CAClE,KAAK,CAAC,MAAM,CACb,CAAC;IAEF,IAAI,CAAC,WAAW,IAAI,CAAC,WAAW,CAAC,MAAM;QAAE,OAAO;IAEhD,MAAM,QAAQ,GAAG,WAAW,CAAC,MAAM,CAAC,EAAE,KAAK,EAAE,CAAC;IAE9C,MAAM,IAAI,GAAG,MAAM,CAAC,WAAW,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC;IAC7C,MAAM,EAAE,GAAG,QAAQ,CAAC,CAAC,CAAC,MAAM,CAAC,WAAW,CAAC,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC;IAC3D,MAAM,WAAW,GAAG,KAAK,CAAC,MAAM,CAAC,KAAK,CAAC,OAAO,CAAC,CAAC;IAChD,IAAI,MAAM,GAAgB,EAAE,KAAK,EAAE,GAAG,EAAE,EAAE,EAAE,EAAE,EAAE,CAAC;IACjD,IAAI,KAAK,GAAa,EAAE,IAAI,EAAE,EAAE,EAAE,OAAO,EAAE,CAAC,MAAM,CAAC,EAAE,CAAC;IAEtD,MAAM,gBAAgB,GAAG,WAAW,CAAC,MAAM,CAAC,CAAC,IAAS,EAAE,EAAE,CACxD,IAAI,CAAC,KAAK,CAAC,WAAW,CAAC,CACxB,CAAC;IACF,IAAI,gBAAgB,CAAC,MAAM,KAAK,CAAC,EAAE;QACjC,KAAK,CAAC,WAAW,GAAG,MAAM,CAAC,gBAAgB,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,EAAE,EAAE,CAAC,CAAC,CAAC;KAClE;IAED,MAAM,iBAAiB,GAAG,WAAW,CAAC,MAAM,CAAC,CAAC,IAAS,EAAE,EAAE,CACzD,IAAI,CAAC,KAAK,CAAC,qBAAqB,CAAC,CAClC,CAAC;IACF,IAAI,iBAAiB,CAAC,MAAM,KAAK,CAAC,EAAE;QAClC,MAAM,YAAY,GAAG,iBAAiB,CAAC,CAAC,CAAC,CAAC;QAC1C,IAAI,YAAY,KAAK,GAAG,EAAE;YACxB,IAAI,QAAQ,EAAE;gBACZ,eAAe;gBACf,MAAM,CAAC,KAAK,GAAG,CAAC,IAAI,GAAG,EAAE,CAAC,GAAG,CAAC,CAAC;gBAC/B,MAAM,CAAC,YAAY,GAAG,YAAY,CAAC;aACpC;iBAAM;gBACL,mBAAmB;gBACnB,MAAM,CAAC,KAAK,GAAG,IAAI,CAAC;gBACpB,MAAM,CAAC,YAAY,GAAG,YAAY,CAAC;aACpC;SACF;aAAM,IAAI,CAAC,QAAQ,EAAE;YACpB,mBAAmB;YACnB,MAAM,CAAC,KAAK,GAAG,IAAI,CAAC;YACpB,MAAM,CAAC,YAAY,GAAG,YAAY,CAAC;SACpC;KACF;IAED,MAAM,UAAU,GAAG,WAAW;SAC3B,MAAM,CAAC,CAAC,IAAS,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,kBAAkB,CAAC,CAAC;SACrD,GAAG,CAAC,CAAC,SAAiB,EAAE,EAAE,CAAC,MAAM,CAAC,SAAS,CAAC,OAAO,CAAC,UAAU,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC;IAEzE,MAAM,cAAc,GAAG,IAAA,6BAAa,EAAC,MAAM,CAAC,YAAY,IAAI,EAAE,CAAC,CAAC;IAChE,IAAI,cAAc,CAAC,MAAM,KAAK,UAAU,CAAC,MAAM,EAAE;QAC/C,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,cAAc,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YAC9C,IAAI,CAAC,MAAM,CAAC,EAAE,EAAE;gBACd,MAAM,IAAI,KAAK,CAAC,mBAAmB,CAAC,CAAC;aACtC;YACD,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC;gBACb,QAAQ,EAAE,UAAU,CAAC,CAAC,CAAC;gBACvB,YAAY,EAAE,cAAc,CAAC,CAAC,CAAC;aAChC,CAAC,CAAC;SACJ;KACF;IAED,IAAI,KAAK,CAAC,IAAI,KAAK,KAAK,CAAC,EAAE,EAAE;QAC3B,KAAK,GAAG,EAAE,GAAG,KAAK,EAAE,GAAG,IAAA,iCAAe,EAAC,MAAM,EAAE,EAAE,OAAO,EAAE,SAAS,EAAE,CAAC,EAAE,CAAC;KAC1E;IAED,OAAO,KAAK,CAAC;AACf,CAAC;AAtED,wCAsEC"}
@@ -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 = [], multiplicity } = signal;
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+ if ((signal.js || []).length > 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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+ }
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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 {
@@ -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,GAAG,EAAE,EAAE,YAAY,EAAE,GAAG,MAAM,CAAC;IACzC,IAAI,CAAC,MAAM,CAAC,EAAE,IAAI,EAAE,CAAC,CAAC,MAAM,GAAG,CAAC,EAAE;QAChC,KAAK,MAAM,EAAE,IAAI,MAAM,CAAC,EAAE,IAAI,EAAE,EAAE;YAChC,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"}
@@ -19,7 +19,7 @@ export function resurrectRange(part, options = {}) {
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  if (integrationParts.length === 1) {
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  range.integration = Number(integrationParts[0].replace('H', ''));
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  }
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- const multiplicityParts = insideParts.filter((part) => part.match(/^[a-zA-Z]+$/));
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+ const multiplicityParts = insideParts.filter((part) => part.match(/^([br ]*)[a-zA-Z]+$/));
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  if (multiplicityParts.length === 1) {
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  const multiplicity = multiplicityParts[0];
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  if (multiplicity === 'm') {
@@ -1 +1 @@
1
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1
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package/package.json CHANGED
@@ -1,6 +1,6 @@
1
1
  {
2
2
  "name": "nmr-processing",
3
- "version": "9.3.4",
3
+ "version": "9.3.5-pre.1676362035",
4
4
  "description": "Pure functions allowing to process NMR spectra.",
5
5
  "main": "./lib/index.js",
6
6
  "module": "./lib-esm/index.js",
@@ -26,12 +26,20 @@ export function rangeFromSignal(
26
26
  const { tolerance = getTolerance(nucleus) / frequency } = options;
27
27
 
28
28
  let halfWidth = 0;
29
- for (const js of signal.js || []) {
30
- const { coupling, multiplicity = 'd' } = js;
31
- halfWidth += (couplingValues[multiplicity] * coupling) / frequency;
29
+ const { js = [], multiplicity } = signal;
30
+ if ((signal.js || []).length > 0) {
31
+ for (const js of signal.js || []) {
32
+ const { coupling, multiplicity = 'd' } = js;
33
+ halfWidth += (couplingValues[multiplicity] * coupling) / frequency;
34
+ }
35
+ } else if (multiplicity === 'm') {
36
+ halfWidth = 16 / frequency;
37
+ } else if (multiplicity === 'b' || multiplicity === 'br s') {
38
+ halfWidth = 7 / frequency;
32
39
  }
33
40
 
34
41
  halfWidth = tolerance + halfWidth / 2;
42
+
35
43
  return {
36
44
  from: signal.delta - halfWidth,
37
45
  to: signal.delta + halfWidth,
@@ -32,7 +32,7 @@ export function resurrectRange(part: string, options: any = {}) {
32
32
  }
33
33
 
34
34
  const multiplicityParts = insideParts.filter((part: any) =>
35
- part.match(/^[a-zA-Z]+$/),
35
+ part.match(/^([br ]*)[a-zA-Z]+$/),
36
36
  );
37
37
  if (multiplicityParts.length === 1) {
38
38
  const multiplicity = multiplicityParts[0];