nmr-processing 8.2.0 → 8.3.0

package/lib-esm/prediction/predictAllSpectra.js

@@ -107,16 +107,14 @@ function calculateFrequency(nucleus, frequency) {
     if (typeof nucleus === 'string') {
         return getFrequency(nucleus, { nucleus: '1H', frequency });
     }
+    else if (nucleus[0] === nucleus[1]) {
+        return `${frequency},${frequency}`;
+    }
     else {
-        if (nucleus[0] === nucleus[1]) {
-            return `${frequency},${frequency}`;
-        }
-        else {
-            return `${frequency},${getFrequency(nucleus[1], {
-                nucleus: nucleus[0],
-                frequency,
-            })}`;
-        }
+        return `${frequency},${getFrequency(nucleus[1], {
+            nucleus: nucleus[0],
+            frequency,
+        })}`;
     }
 }
 //# sourceMappingURL=predictAllSpectra.js.map

package/lib-esm/prediction/predictAllSpectra.js.map

@@ -1 +1 @@
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+{"version":3,"file":"predictAllSpectra.js","sourceRoot":"","sources":["../../src/prediction/predictAllSpectra.ts"],"names":[],"mappings":"AAGA,OAAO,EAAE,YAAY,EAAE,MAAM,yBAAyB,CAAC;AACvD,OAAO,EAAsB,WAAW,EAAE,MAAM,wBAAwB,CAAC;AACzE,OAAO,EAAE,YAAY,EAAE,MAAM,2BAA2B,CAAC;AAEzD,OAAO,EAAqB,UAAU,EAAE,MAAM,cAAc,CAAC;AA8B7D,MAAM,CAAC,KAAK,UAAU,iBAAiB,CACrC,QAAkB,EAClB,UAAoC,EAAE;IAEtC,MAAM,EACJ,UAAU,EAAE,iBAAiB,GAAG,EAAE,IAAI,EAAE,EAAE,EAAE,IAAI,EAAE,EAAE,EAAuB,EAC3E,UAAU,EAAE,iBAAiB,GAAG,EAAE,GACnC,GAAG,OAAO,CAAC;IAEZ,MAAM,WAAW,GAAG,MAAM,UAAU,CAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAClE,MAAM,OAAO,GAAU,EAAE,CAAC;IAC1B,MAAM,MAAM,GAAG,EAAE,OAAO,EAAE,SAAS,EAAE,CAAC,EAAE,OAAO,EAAE,WAAW,CAAC,OAAO,EAAE,CAAC,EAAE,CAAC;IAE1E,MAAM,WAAW,GAAgB;QAC/B,GAAG;YACD,MAAM,EAAE,EAAE,IAAI,EAAE,CAAC,EAAE,EAAE,EAAE,EAAE,EAAE;YAC3B,MAAM,EAAE,EAAE,IAAI,EAAE,CAAC,EAAE,EAAE,EAAE,GAAG,EAAE;YAC5B,QAAQ,EAAE,IAAI;YACd,SAAS,EAAE,IAAI;SAChB;QACD,GAAG,CAAC,iBAAiB,CAAC,IAAI,IAAI,EAAE,CAAC;KAClC,CAAC;IAEF,MAAM,WAAW,GAAgB;QAC/B,GAAG;YACD,IAAI,EAAE,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,IAAI,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,IAAI,EAAE;YAChE,EAAE,EAAE,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,EAAE,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,EAAE,EAAE;YAC1D,QAAQ,EAAE,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,IAAI,EAAE;SAC/B;QACD,GAAG,CAAC,iBAAiB,CAAC,IAAI,IAAI,EAAE,CAAC;KAClC,CAAC;IAEF,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,QAAQ,UAAU,EAAE;YAClB,KAAK,QAAQ,CAAC;YACd,KAAK,QAAQ,CAAC,CAAC;gBACb,OAAO,CAAC,IAAI,CACV,aAAa,CAAC,WAAW,CAAC,UAAU,CAAC,EAAE;oBACrC,QAAQ,EAAE,WAAW,CAAC,QAAQ;oBAC9B,SAAS,EAAE,WAAW,CAAC,SAAS;oBAChC,GAAG,WAAW,CAAC,UAAU,CAAC;oBAC1B,UAAU;oBACV,SAAS,EAAE,iBAAiB,CAAC,SAAS;iBACvC,CAAC,CACH,CAAC;gBACF,MAAM;aACP;YACD,KAAK,MAAM,CAAC;YACZ,KAAK,MAAM,CAAC;YACZ,KAAK,MAAM,CAAC,CAAC;gBACX,OAAO,CAAC,IAAI,CACV,aAAa,CAAC,WAAW,CAAC,UAAU,CAAC,EAAE;oBACrC,GAAG,WAAW;oBACd,UAAU;oBACV,SAAS,EAAE,iBAAiB,CAAC,SAAS;iBACvC,CAAC,CACH,CAAC;gBACF,MAAM;aACP;YACD;gBACE,MAAM;SACT;KACF;IAED,OAAO,MAAM,CAAC;AAChB,CAAC;AAOD,SAAS,aAAa,CAAC,UAAe,EAAE,OAA6B;IACnE,MAAM,EAAE,OAAO,EAAE,KAAK,EAAE,MAAM,EAAE,GAAG,UAAU,CAAC;IAC9C,MAAM,EAAE,SAAS,EAAE,aAAa,EAAE,UAAU,EAAE,GAAG,OAAO,CAAC;IAEzD,MAAM,KAAK,GAAG,UAAU,CAAC,MAAM,CAAC,CAAC;IACjC,MAAM,SAAS,GAAG,kBAAkB,CAAC,MAAM,EAAE,aAAa,CAAC,CAAC;IAE5D,MAAM,YAAY,GAAG,YAAY,CAAC,OAAO,EAAE;QACzC,GAAG,OAAO;QACV,KAAK;QACL,MAAM,EAAE,CAAC;KACV,CAAC,CAAC;IAEH,MAAM,QAAQ,GAAG;QACf,IAAI,EAAE,EAAE,GAAG,YAAY,EAAE,KAAK,EAAE,IAAI,EAAE;QACtC,IAAI,EAAE;YACJ,OAAO,EAAE,MAAM;YACf,eAAe,EAAE,SAAS;YAC1B,aAAa,EAAE,SAAS;YACxB,aAAa,EAAE,UAAU;YACzB,UAAU,EAAE,IAAI;SACjB;QACD,KAAK,EAAE,EAAE,MAAM,EAAE,KAAK,EAAE;KACzB,CAAC;IACF,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,UAAU,CAAC,OAAiB;IACnC,OAAO,OAAO,CAAC,CAAC,CAAC,KAAK,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,EAAE,CAAC;AACnE,CAAC;AAID,SAAS,aAAa,CAAC,UAAe,EAAE,OAA6B;IACnE,MAAM,EAAE,SAAS,GAAG,GAAG,EAAE,UAAU,EAAE,GAAG,OAAO,CAAC;IAChD,MAAM,EAAE,OAAO,EAAE,OAAO,EAAE,GAAG,UAAU,CAAC;IACxC,MAAM,aAAa,GAAG,kBAAkB,CAAC,OAAO,EAAE,SAAS,CAAW,CAAC;IACvE,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,WAAW,CAAC,OAAO,EAAE;QACpC,GAAG,OAAO;QACV,SAAS,EAAE,aAAa;KACzB,CAAC,CAAC;IACH,MAAM,QAAQ,GAAG;QACf,oDAAoD;QACpD,IAAI,EAAE,EAAE,CAAC,EAAE,KAAK,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,KAAK,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,IAAI,EAAE;QACvD,IAAI,EAAE;YACJ,OAAO,EAAE,UAAU,CAAC,OAAO;YAC3B,SAAS,EAAE,CAAC;YACZ,eAAe,EAAE,aAAa;YAC9B,aAAa,EAAE,aAAa;YAC5B,aAAa,EAAE,YAAY;YAC3B,UAAU;YACV,IAAI,EAAE,IAAI;SACX;QACD,MAAM,EAAE,EAAE,MAAM,EAAE,UAAU,CAAC,MAAM,EAAE;KACtC,CAAC;IAEF,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,kBAAkB,CACzB,OAA0B,EAC1B,SAAiB;IAEjB,IAAI,OAAO,OAAO,KAAK,QAAQ,EAAE;QAC/B,OAAO,YAAY,CAAC,OAAO,EAAE,EAAE,OAAO,EAAE,IAAI,EAAE,SAAS,EAAE,CAAC,CAAC;KAC5D;SAAM,IAAI,OAAO,CAAC,CAAC,CAAC,KAAK,OAAO,CAAC,CAAC,CAAC,EAAE;QACpC,OAAO,GAAG,SAAS,IAAI,SAAS,EAAE,CAAC;KACpC;SAAM;QACL,OAAO,GAAG,SAAS,IAAI,YAAY,CAAC,OAAO,CAAC,CAAC,CAAC,EAAE;YAC9C,OAAO,EAAE,OAAO,CAAC,CAAC,CAAC;YACnB,SAAS;SACV,CAAC,EAAE,CAAC;KACN;AACH,CAAC"}

package/lib-esm/prediction/predictCarbon.js

@@ -65,7 +65,7 @@ function formatSignals(predictions) {
         const signal = {
             delta: delta || NaN,
             atoms,
-            diaIDs: diaIDs,
+            diaIDs,
             multiplicity: 's',
             nbAtoms,
             statistic,

package/lib-esm/prediction/predictCarbon.js.map

@@ -1 +1 @@
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+{"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,MAAM,aAAa,CAAC;AAIhC,OAAO,EAAE,eAAe,EAAE,MAAM,4BAA4B,CAAC;AAK7D,OAAO,EAAE,eAAe,EAAE,MAAM,yBAAyB,CAAC;AAC1D,OAAO,EAAE,iBAAiB,EAAE,MAAM,2BAA2B,CAAC;AAC9D,OAAO,EAAE,kBAAkB,EAAE,MAAM,4BAA4B,CAAC;AAChE,OAAO,EAAc,WAAW,EAAE,MAAM,qBAAqB,CAAC;AAE9D,MAAM,KAAK,GAAyC,EAAE,CAAC;AAEvD,KAAK,UAAU,MAAM,CACnB,GAAG,GAAG,oEAAoE;IAE1E,IAAI,KAAK,CAAC,GAAG,CAAC,EAAE;QACd,OAAO,KAAK,CAAC,GAAG,CAAC,CAAC;KACnB;IACD,MAAM,QAAQ,GAAG,MAAM,KAAK,CAAC,GAAG,CAAC,CAAC;IAClC,MAAM,QAAQ,GAAsB,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC;IAC1D,KAAK,CAAC,GAAG,CAAC,GAAG,QAAQ,CAAC;IACtB,OAAO,QAAQ,CAAC;AAClB,CAAC;AA8BD,SAAS,mBAAmB,CAC1B,MAAmB;IAEnB,IAAI,CAAC,MAAM,CAAC,KAAK;QAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;IACzD,IAAI,CAAC,MAAM,CAAC,MAAM;QAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;IAC3D,IAAI,CAAC,MAAM,CAAC,OAAO;QAAE,MAAM,IAAI,KAAK,CAAC,sBAAsB,CAAC,CAAC;AAC/D,CAAC;AACD;;;GAGG;AAEH,MAAM,CAAC,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,IAAI,EAAE,GAAG,EAAE,QAAQ,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAE/C,IAAI,aAAa,EAAE;QACjB,OAAO,eAAe,CAAC,QAAQ,EAAE,EAAE,aAAa,EAAE,CAAC,CAAC;KACrD;IAED,IAAI,CAAC,QAAQ;QAAE,QAAQ,GAAG,MAAM,MAAM,CAAC,GAAG,CAAC,CAAC;IAE5C,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,yBAAyB,CAAC,CAAC;KAC5C;IAED,MAAM,QAAQ,GAAG,QAAQ,CAAC,MAAM,GAAG,CAAC,CAAC;IAErC,IAAI,EAAE,aAAa,GAAG,QAAQ,EAAE,GAAG,OAAO,CAAC;IAE3C,IAAI,aAAa,GAAG,QAAQ;QAAE,aAAa,GAAG,QAAQ,CAAC;IAEvD,MAAM,EAAE,aAAa,EAAE,YAAY,EAAE,OAAO,EAAE,GAAG,kBAAkB,CACjE,QAAQ,EACR;QACE,aAAa;KACd,CACF,CAAC;IAEF,IAAI,WAAW,GAAG,WAAW,CAAC,YAAY,EAAE,QAAQ,EAAE;QACpD,aAAa;KACd,CAAC,CAAC;IAEH,MAAM,OAAO,GAAG,aAAa,CAAC,WAAW,CAAC,CAAC;IAC3C,MAAM,aAAa,GAAG,iBAAiB,CAAC,OAAO,CAAC,CAAC;IACjD,OAAO;QACL,OAAO;QACP,OAAO,EAAE,KAAK;QACd,MAAM,EAAE,iBAAiB,CAAC,aAAa,CAAC;QACxC,aAAa;QACb,OAAO;QACP,MAAM,EAAE,eAAe,CAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AAED,SAAS,aAAa,CAAC,WAAyB;IAC9C,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,MAAM,EAAE,KAAK,EAAE,OAAO,EAAE,KAAK,EAAE,MAAM,EAAE,SAAS,EAAE,GAAG,UAAU,CAAC;QAChE,MAAM,MAAM,GAAG;YACb,KAAK,EAAE,KAAK,IAAI,GAAG;YACnB,KAAK;YACL,MAAM;YACN,YAAY,EAAE,GAAG;YACjB,OAAO;YACP,SAAS;YACT,EAAE,EAAE,EAAE;SACP,CAAC;QACF,OAAO,CAAC,IAAI,CAAC,MAAqB,CAAC,CAAC;KACrC;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,iBAAiB,CAAC,OAAsB;IAC/C,IAAI,aAAa,GAA8C,EAAE,CAAC;IAClE,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,mBAAmB,CAAC,MAAM,CAAC,CAAC;QAC5B,IAAI,KAAK,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;QAC7B,IAAI,CAAC,aAAa,CAAC,KAAK,CAAC,EAAE;YACzB,aAAa,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,KAAK,CAC/B,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CACG,CAAC;SAC7B;aAAM;YACL,aAAa,CAAC,KAAK,CAAC,CAAC,OAAO,IAAI,MAAM,CAAC,OAAO,CAAC;YAC/C,aAAa,CAAC,KAAK,CAAC,CAAC,KAAK,CAAC,IAAI,CAAC,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC;SAClD;KACF;IACD,OAAO,MAAM,CAAC,MAAM,CAAC,aAAa,CAAC,CAAC;AACtC,CAAC"}

package/lib-esm/prediction/utils/queryByHOSE.js

@@ -16,7 +16,7 @@ export function queryByHose(diaIDs, db, options) {
                 delta: res ? res[0] : null,
                 atoms: [atomNumber],
                 nbAtoms: 1,
-                level: level,
+                level,
                 statistic: res && res.length > 1
                     ? {
                         mean: res[1],

package/lib-esm/prediction/utils/queryByHOSE.js.map

@@ -1 +1 @@
-{"version":3,"file":"queryByHOSE.js","sourceRoot":"","sources":["../../../src/prediction/utils/queryByHOSE.ts"],"names":[],"mappings":"AAkBA,MAAM,UAAU,WAAW,CACzB,MAA6B,EAC7B,EAAqB,EACrB,OAAkC;IAElC,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAElC,MAAM,QAAQ,GAAG,EAAE,CAAC;IACpB,KAAK,MAAM,OAAO,IAAI,MAAM,EAAE;QAC5B,IAAI,GAAG,CAAC;QACR,IAAI,KAAK,GAAG,IAAI,CAAC;QACjB,KAAK,IAAI,CAAC,GAAG,aAAa,EAAE,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;YAC/C,IAAI,EAAE,CAAC,CAAC,CAAC,EAAE;gBACT,GAAG,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;gBAC7B,KAAK,GAAG,CAAC,CAAC;aACX;SACF;QAED,KAAK,MAAM,UAAU,IAAI,OAAO,CAAC,KAAK,EAAE;YACtC,IAAI,IAAI,GAAG;gBACT,MAAM,EAAE,CAAC,OAAO,CAAC,KAAK,CAAC;gBACvB,KAAK,EAAE,GAAG,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI;gBAC1B,KAAK,EAAE,CAAC,UAAU,CAAC;gBACnB,OAAO,EAAE,CAAC;gBACV,KAAK,EAAE,KAAK;gBACZ,SAAS,EACP,GAAG,IAAI,GAAG,CAAC,MAAM,GAAG,CAAC;oBACnB,CAAC,CAAC;wBACE,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC;wBACZ,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;wBACV,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;qBACX;oBACH,CAAC,CAAC,SAAS;aAChB,CAAC;YACF,QAAQ,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;SACrB;KACF;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC"}
+{"version":3,"file":"queryByHOSE.js","sourceRoot":"","sources":["../../../src/prediction/utils/queryByHOSE.ts"],"names":[],"mappings":"AAkBA,MAAM,UAAU,WAAW,CACzB,MAA6B,EAC7B,EAAqB,EACrB,OAAkC;IAElC,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAElC,MAAM,QAAQ,GAAG,EAAE,CAAC;IACpB,KAAK,MAAM,OAAO,IAAI,MAAM,EAAE;QAC5B,IAAI,GAAG,CAAC;QACR,IAAI,KAAK,GAAG,IAAI,CAAC;QACjB,KAAK,IAAI,CAAC,GAAG,aAAa,EAAE,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;YAC/C,IAAI,EAAE,CAAC,CAAC,CAAC,EAAE;gBACT,GAAG,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;gBAC7B,KAAK,GAAG,CAAC,CAAC;aACX;SACF;QAED,KAAK,MAAM,UAAU,IAAI,OAAO,CAAC,KAAK,EAAE;YACtC,IAAI,IAAI,GAAG;gBACT,MAAM,EAAE,CAAC,OAAO,CAAC,KAAK,CAAC;gBACvB,KAAK,EAAE,GAAG,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI;gBAC1B,KAAK,EAAE,CAAC,UAAU,CAAC;gBACnB,OAAO,EAAE,CAAC;gBACV,KAAK;gBACL,SAAS,EACP,GAAG,IAAI,GAAG,CAAC,MAAM,GAAG,CAAC;oBACnB,CAAC,CAAC;wBACE,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC;wBACZ,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;wBACV,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;qBACX;oBACH,CAAC,CAAC,SAAS;aAChB,CAAC;YACF,QAAQ,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;SACrB;KACF;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC"}

package/lib-esm/ranges/rangesToACS.js

@@ -25,7 +25,12 @@ export function rangesToACS(ranges, options = {}) {
         options.nucleus = '1H';
     const nucleus = options.nucleus.toLowerCase().replace(/[0-9]/g, '');
     const defaultOptions = globalOptions[nucleus];
-    options = Object.assign({}, defaultOptions, { ascending: false, format: 'IMJA' }, options);
+    options = {
+        ...defaultOptions,
+        ascending: false,
+        format: 'IMJA',
+        ...options,
+    };
     ranges = JSON.parse(JSON.stringify(ranges));
     if (options.ascending === true) {
         ranges.sort((a, b) => {
@@ -137,9 +142,8 @@ function getIntegral(range, options) {
         integration = String(range.pubIntegral);
     }
     else if (range.integration) {
-        integration =
-            range.integration.toFixed(0) +
-                options.nucleus[options.nucleus.length - 1];
+        const { nucleus } = options;
+        integration = range.integration.toFixed(0) + nucleus[nucleus.length - 1];
     }
     return integration;
 }

package/lib-esm/ranges/rangesToACS.js.map

@@ -1 +1 @@
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package/lib-esm/signals/simulation/getPauliMatrix.js.map

@@ -1 +1 @@
-{"version":3,"file":"getPauliMatrix.js","sourceRoot":"","sources":["../../../src/signals/simulation/getPauliMatrix.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,YAAY,EAAE,MAAM,kBAAkB,CAAC;AAEhD,SAAS,WAAW,CAAC,IAAY;IAC/B,MAAM,IAAI,GAAG,CAAC,IAAI,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC;IAC5B,MAAM,IAAI,GAAG,IAAI,KAAK,CAAC,IAAI,CAAC,CAAC;IAC7B,MAAM,IAAI,GAAG,IAAI,KAAK,CAAC,IAAI,CAAC,CAAC;IAC7B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE,CAAC,EAAE,EAAE;QAC7B,IAAI,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC;QAC9B,IAAI,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,IAAI,GAAG,CAAC,IAAI,GAAG,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;KAClE;IACD,MAAM,CAAC,GAAG,IAAI,CAAC,IAAI,EAAE,CAAC,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC;IACpC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE,CAAC,EAAE,EAAE;QAC7B,IAAI,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,IAAI,GAAG,CAAC,IAAI,GAAG,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;KAClE;IACD,MAAM,CAAC,GAAG,IAAI,CAAC,IAAI,EAAE,CAAC,CAAC,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC;IACrC,MAAM,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC;IACpC,MAAM,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC;IAC7C,MAAM,CAAC,GAAG,IAAI,CAAC,IAAI,EAAE,CAAC,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC;IACpC,OAAO,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC;AAC3B,CAAC;AAED,SAAS,IAAI,CAAC,CAAW,EAAE,CAAS,EAAE,CAAS,EAAE,CAAS;IACxD,MAAM,IAAI,GAAG,IAAI,YAAY,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,eAAe,EAAE,EAAE,EAAE,CAAC,CAAC;IAC7D,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACjC,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE;YACpC,IAAI,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;SAC1B;KACF;IACD,OAAO,IAAI,CAAC;AACd,CAAC;AAED,MAAM,MAAM,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC;AAE9B,MAAM,CAAC,OAAO,UAAU,cAAc,CAAC,IAAY;IACjD,IAAI,IAAI,KAAK,CAAC;QAAE,OAAO,MAAM,CAAC;;QACzB,OAAO,WAAW,CAAC,IAAI,CAAC,CAAC;AAChC,CAAC"}
+{"version":3,"file":"getPauliMatrix.js","sourceRoot":"","sources":["../../../src/signals/simulation/getPauliMatrix.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,YAAY,EAAE,MAAM,kBAAkB,CAAC;AAEhD,SAAS,WAAW,CAAC,IAAY;IAC/B,MAAM,IAAI,GAAG,CAAC,IAAI,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC;IAC5B,MAAM,IAAI,GAAa,IAAI,KAAK,CAAC,IAAI,CAAC,CAAC;IACvC,MAAM,IAAI,GAAG,IAAI,KAAK,CAAC,IAAI,CAAC,CAAC;IAC7B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE,CAAC,EAAE,EAAE;QAC7B,IAAI,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC;QAC9B,IAAI,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,IAAI,GAAG,CAAC,IAAI,GAAG,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;KAClE;IACD,MAAM,CAAC,GAAG,IAAI,CAAC,IAAI,EAAE,CAAC,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC;IACpC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE,CAAC,EAAE,EAAE;QAC7B,IAAI,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,IAAI,GAAG,CAAC,IAAI,GAAG,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;KAClE;IACD,MAAM,CAAC,GAAG,IAAI,CAAC,IAAI,EAAE,CAAC,CAAC,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC;IACrC,MAAM,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC;IACpC,MAAM,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC;IAC7C,MAAM,CAAC,GAAG,IAAI,CAAC,IAAI,EAAE,CAAC,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC;IACpC,OAAO,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC;AAC3B,CAAC;AAED,SAAS,IAAI,CAAC,CAAW,EAAE,CAAS,EAAE,CAAS,EAAE,CAAS;IACxD,MAAM,IAAI,GAAG,IAAI,YAAY,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,eAAe,EAAE,EAAE,EAAE,CAAC,CAAC;IAC7D,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACjC,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE;YACpC,IAAI,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;SAC1B;KACF;IACD,OAAO,IAAI,CAAC;AACd,CAAC;AAED,MAAM,MAAM,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC;AAE9B,MAAM,CAAC,OAAO,UAAU,cAAc,CAAC,IAAY;IACjD,IAAI,IAAI,KAAK,CAAC;QAAE,OAAO,MAAM,CAAC;;QACzB,OAAO,WAAW,CAAC,IAAI,CAAC,CAAC;AAChC,CAAC"}

package/lib-esm/signals/simulation/splitSpinSystem.js

@@ -52,20 +52,18 @@ function splitCluster(cluster, clusterList, options) {
                 if (count <= maxClusterSize) {
                     clusterList.push(members);
                 }
+                else if (child.index < 0) {
+                    splitCluster(child, clusterList, {
+                        maxClusterSize,
+                        force: true,
+                        nSpins,
+                        connectivity,
+                    });
+                }
                 else {
-                    if (child.index < 0) {
-                        splitCluster(child, clusterList, {
-                            maxClusterSize,
-                            force: true,
-                            nSpins,
-                            connectivity,
-                        });
-                    }
-                    else {
-                        // We have to threat this spin alone and use the resurrection algorithm instead of the simulation
-                        members[child.index] = 2;
-                        clusterList.push(members);
-                    }
+                    // We have to threat this spin alone and use the resurrection algorithm instead of the simulation
+                    members[child.index] = 2;
+                    clusterList.push(members);
                 }
             }
             else {

package/lib-esm/signals/simulation/splitSpinSystem.js.map

@@ -1 +1 @@
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package/lib-esm/utilities/rangeFromSignal.js

@@ -1,13 +1,13 @@
 import { couplingValues } from '../constants/couplingValues';
-export function rangeFromSignal(signal, options = {}) {
+export function rangeFromSignal(signal, options) {
     const { nucleus = '1h', frequency = 400 } = options;
     const { tolerance = getTolerance(nucleus) / frequency } = options;
-    let halfWidth = (signal.js || []).reduce((total, j) => {
-        const { coupling, multiplicity = 'd' } = j;
-        return total + (couplingValues[multiplicity] * coupling) / frequency;
-    }, 0) /
-        2 +
-        tolerance;
+    let halfWidth = 0;
+    for (const js of signal.js || []) {
+        const { coupling, multiplicity = 'd' } = js;
+        halfWidth += (couplingValues[multiplicity] * coupling) / frequency;
+    }
+    halfWidth = tolerance + halfWidth / 2;
     return {
         from: signal.delta - halfWidth,
         to: signal.delta + halfWidth,

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

@@ -1 +1 @@
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package/lib-esm/utilities/resurrectRange.js

@@ -34,13 +34,10 @@ export function resurrectRange(part, options = {}) {
                 signal.multiplicity = multiplicity;
             }
         }
-        else {
-            // looks like a real multiplicity, s, d, dd, etc..
-            if (!isARange) {
-                // a complex signal
-                signal.delta = from;
-                signal.multiplicity = multiplicity;
-            }
+        else if (!isARange) {
+            // a complex signal
+            signal.delta = from;
+            signal.multiplicity = multiplicity;
         }
     }
     const jCouplings = insideParts

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

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package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "nmr-processing",
-  "version": "8.2.0",
+  "version": "8.3.0",
   "description": "Pure functions allowing to process NMR spectra.",
   "main": "./lib/index.js",
   "module": "./lib-esm/index.js",
@@ -38,21 +38,21 @@
   },
   "homepage": "https://github.com/cheminfo/nmr-processing#readme",
   "devDependencies": {
-    "@types/jest": "^27.5.0",
+    "@types/jest": "^28.1.4",
     "cheminfo-build": "^1.1.11",
-    "cheminfo-types": "^1.1.0",
-    "eslint": "^8.14.0",
-    "eslint-config-cheminfo-typescript": "^10.4.0",
-    "jest": "^28.0.3",
+    "cheminfo-types": "^1.2.0",
+    "eslint": "^8.19.0",
+    "eslint-config-cheminfo-typescript": "^11.0.1",
+    "jest": "^28.1.2",
     "jest-matcher-deep-close-to": "^3.0.2",
     "md5": "^2.3.0",
     "ml-array-median": "^1.1.6",
     "nmr-xy-testdata": "^0.5.1",
     "openchemlib": "^7.4.3",
-    "prettier": "^2.6.2",
+    "prettier": "^2.7.1",
     "rimraf": "^3.0.2",
-    "ts-jest": "^28.0.1",
-    "typescript": "^4.6.4"
+    "ts-jest": "^28.0.5",
+    "typescript": "^4.7.4"
   },
   "dependencies": {
     "binary-search": "^1.3.6",
@@ -65,18 +65,18 @@
     "ml-array-rescale": "^1.3.7",
     "ml-array-sequential-fill": "^1.1.8",
     "ml-array-sum": "^1.1.6",
-    "ml-gsd": "^11.2.0",
+    "ml-gsd": "^11.2.1",
     "ml-hclust": "^3.1.0",
     "ml-levenberg-marquardt": "^4.1.0",
-    "ml-matrix": "^6.10.0",
+    "ml-matrix": "^6.10.2",
     "ml-matrix-convolution": "^1.0.0",
     "ml-matrix-peaks-finder": "^1.0.0",
     "ml-peak-shape-generator": "^4.1.1",
     "ml-simple-clustering": "^0.1.0",
     "ml-sparse-matrix": "^2.1.0",
-    "ml-spectra-processing": "^11.5.0",
+    "ml-spectra-processing": "^11.7.0",
     "ml-tree-set": "^0.1.1",
-    "nmr-correlation": "^2.2.5",
+    "nmr-correlation": "^2.3.2",
     "openchemlib-utils": "^1.11.0",
     "spectrum-generator": "^8.0.2"
   }

package/src/apodization/apodization.ts

@@ -0,0 +1,34 @@
+import { DoubleArray } from 'cheminfo-types';
+
+import { applyWindow } from './applyWindow';
+import { compose, ShapeOptions } from './compose';
+
+export interface DataReIm {
+  /** Array of re values */
+  re: DoubleArray;
+  /** Array of im values */
+  im: DoubleArray;
+}
+
+interface ApodizationOptions {
+  /**
+   * number of points at the end of the shape to apply the window function inverted
+   * @default 0
+   */
+  pointsToShift?: number;
+  compose: ShapeOptions;
+}
+export function apodization(data: DataReIm, options: ApodizationOptions) {
+  const { compose: composeOptions, pointsToShift } = options;
+  const windowData = compose(composeOptions);
+
+  const applyWindowOptions = {
+    windowData,
+    pointsToShift,
+  };
+
+  const re = applyWindow(data.re, applyWindowOptions);
+  const im = applyWindow(data.im, applyWindowOptions);
+
+  return { re, im, windowData };
+}

package/src/apodization/applyWindow.ts

@@ -0,0 +1,51 @@
+import { DoubleArray } from 'cheminfo-types';
+
+export interface ApplyWindowOptions {
+  /**
+   * data of a window function it should be scaled to max = 1 to ensure compatibility with new apodizations.
+   */
+  windowData: DoubleArray;
+  /**
+   * Start Location for Applying Apodize Window
+   */
+  start?: number;
+  /**
+   * length of the window function
+   */
+  length?: number;
+  /**
+   * number of points at the end of the shape to apply the window function inverted
+   * @default 0
+   */
+  pointsToShift?: number;
+  /**
+   * output array
+   */
+  output?: DoubleArray;
+}
+
+/**
+ * pure function that applies a window function to the input data.
+ */
+export function applyWindow(data: DoubleArray, options: ApplyWindowOptions) {
+  const dataLength = data.length;
+
+  const {
+    windowData,
+    start = 0,
+    length = dataLength,
+    pointsToShift = 0,
+    output = new Float64Array(data),
+  } = options;
+
+  const firstEndPoint = Math.min(start + length, dataLength - pointsToShift);
+  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++];
+  }
+
+  return output;
+}

package/src/apodization/compose.ts

@@ -0,0 +1,47 @@
+import { applyWindow } from './applyWindow';
+import { getFunction } from './getFunction';
+import type { WindowFunctions } from './shapes/WindowFunctions';
+import { getData } from './utils/getData';
+
+interface ShapeToAdd {
+  /**
+   * Start Location for Applying Apodize Window
+   */
+  start?: number;
+  /**
+   * parameters of the shape plus the kind of shape to identify
+   */
+  shape: WindowFunctions;
+}
+
+export interface ShapeOptions {
+  /**
+   * length of the window shape
+   */
+  length: number;
+
+  /**
+   * parameters of the shape plus the kind of shape to identify
+   */
+  shapes?: ShapeToAdd[];
+}
+
+export function compose(shapeOptions: ShapeOptions) {
+  const { length: dataLength, shapes = [] } = shapeOptions;
+  let data = new Float64Array(dataLength).fill(1);
+  shapes.forEach((options) => {
+    const { shape, start = 0 } = options;
+    const { options: shapeOptions } = shape;
+    const length =
+      'length' in shapeOptions ? shapeOptions.length : dataLength - start;
+
+    const windowData = getData(getFunction(shape), length);
+    applyWindow(data, {
+      windowData,
+      length,
+      start,
+      output: data,
+    });
+  });
+  return data;
+}

package/src/apodization/getFunction.ts

@@ -0,0 +1,15 @@
+import type { WindowFunctions } from './shapes/WindowFunctions';
+import { exponential } from './shapes/exponential';
+import { lorentzToGauss } from './shapes/lorentzToGauss';
+
+export function getFunction(shape: WindowFunctions) {
+  const { kind, options } = shape;
+  switch (kind) {
+    case 'exponential':
+      return exponential(options);
+    case 'lorentzToGauss':
+      return lorentzToGauss(options);
+    default:
+      throw Error(`Unknown distribution ${kind as string}`);
+  }
+}

package/src/apodization/shapes/WindowFunctions.ts

@@ -0,0 +1,14 @@
+import type { ExponentialOptions } from './exponential';
+import type { LorentzToGaussOptions } from './lorentzToGauss';
+
+interface Exponential {
+  kind: 'exponential';
+  options: ExponentialOptions;
+}
+
+interface LorentToGauss {
+  kind: 'lorentzToGauss';
+  options: LorentzToGaussOptions;
+}
+
+export type WindowFunctions = Exponential | LorentToGauss;

package/src/apodization/shapes/exponential.ts

@@ -0,0 +1,16 @@
+export interface ExponentialOptions {
+  /**
+   * line broadening value in Hz, a negative value will invert the shape
+   */
+  lb: number;
+  /**
+   * increment value in time or the independent value
+   */
+  dw: number;
+}
+
+export function exponential(options: ExponentialOptions) {
+  const { lb, dw } = options;
+  const coefExp = -lb * Math.PI * dw;
+  return (i: number) => Math.exp(coefExp * i);
+}

package/src/apodization/shapes/lorentzToGauss.ts

@@ -0,0 +1,41 @@
+export interface LorentzToGaussOptions {
+  /**
+   * size of the shape function
+   */
+  length: number;
+  /**
+   * increment value in time or the independent value
+   */
+  dw: number;
+  /**
+   * Gaussian Broaden Width, Hz
+   * @default 0
+   */
+  gaussianHz?: number;
+  /**
+   * Inverse Exponential Width, Hz
+   * @default 0
+   */
+  exponentialHz?: number;
+  /**
+   * Location of Gauss Maximum, this value should be between 0 to 1
+   * @default 0
+   */
+  center?: number;
+}
+
+export function lorentzToGauss(options: LorentzToGaussOptions) {
+  const { dw, length, gaussianHz = 0, exponentialHz = 0, center = 0 } = options;
+
+  if (center > 1 || center < 0) {
+    throw new Error(
+      'The center of gaussian shape should be inside of the window function: 0 - 1',
+    );
+  }
+
+  const C5 = Math.pow(0.6 * Math.PI * gaussianHz * dw, 2);
+  const C2 = center * (length - 1);
+  const C6 = Math.PI * dw * exponentialHz;
+
+  return (i: number) => Math.exp(i * C6 - Math.pow(C2 - i, 2) * C5);
+}

package/src/apodization/utils/getData.ts

@@ -0,0 +1,15 @@
+/**
+ * generate and scale the data of a window function
+ */
+export function getData(func: (i: number) => number, length: number) {
+  const data = new Float64Array(length);
+  let max = Number.MIN_SAFE_INTEGER;
+  for (let i = 0; i < length; i++) {
+    const value = func(i);
+    data[i] = value;
+    if (value > max) max = value;
+  }
+
+  for (let i = 0; i < length; i++) data[i] /= max;
+  return data;
+}

package/src/assignment/utils/buildAssignments.ts

@@ -1,4 +1,4 @@
-import treeSet from 'ml-tree-set';
+import TreeSet from 'ml-tree-set';
 
 import { Targets, NMRSignal1DWithAtomsAndDiaIDs } from '../get1HAssignments';
 
@@ -38,7 +38,7 @@ export interface Predictions1Dassignments {
 }
 
 export interface StoreAssignments {
-  solutions: treeSet;
+  solutions: TreeSet;
   nSolutions: number;
 }
 
@@ -64,7 +64,7 @@ export async function buildAssignments(props: BuildAssignmentsProps) {
   let timeStart = date.getTime();
 
   let store: StoreAssignments = {
-    solutions: new treeSet(comparator),
+    solutions: new TreeSet(comparator),
     nSolutions: 0,
   };
 
@@ -97,7 +97,7 @@ export async function buildAssignments(props: BuildAssignmentsProps) {
   let partial = fillPartial(nSources);
 
   store = {
-    solutions: new treeSet(comparator),
+    solutions: new TreeSet(comparator),
     nSolutions: 0,
   };