nmr-processing 3.3.0 → 3.3.4

package/lib-esm/signal/signalJoinCouplings.js

@@ -43,9 +43,9 @@ function groupJCouplings(signal, comparator, tolerance) {
     signal.js = [];
     for (let group of groups) {
         let coupling = sum(group.map((group) => group.coupling)) / group.length;
-        let atomIDs = distinctValues(group
-            .filter((group) => group.atomIDs)
-            .map((group) => group.atomIDs)
+        let atoms = distinctValues(group
+            .filter((group) => group.atoms)
+            .map((group) => group.atoms)
             .flat());
         let assignment = distinctValues(group
             .filter((group) => group.assignment)
@@ -69,8 +69,8 @@ function groupJCouplings(signal, comparator, tolerance) {
             newJ.distance = distances[0];
         if (assignment.length > 0)
             newJ.assignment = assignment;
-        if (atomIDs.length > 0)
-            newJ.atomIDs = atomIDs;
+        if (atoms.length > 0)
+            newJ.atoms = atoms;
         signal.js.push(newJ);
     }
     return signal;

package/lib-esm/signal/signalJoinCouplings.js.map

@@ -1 +1 @@
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+{"version":3,"file":"signalJoinCouplings.js","sourceRoot":"","sources":["../../src/signal/signalJoinCouplings.ts"],"names":[],"mappings":"AAAA,OAAO,GAAG,MAAM,cAAc,CAAC;AAK/B,OAAO,EAAE,YAAY,EAAE,MAAM,2BAA2B,CAAC;AAqBzD,MAAM,aAAa,GAAG,CAAC,CAAS,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC;AACnE,MAAM,0BAA0B,GAAG,CACjC,CAAqB,EACrB,CAAqB,EACrB,EAAE;IACF,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;IACvD,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;IACvD,OAAO,aAAa,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;AAC/B,CAAC,CAAC;AAEF,MAAM,YAAY,GAAG,CAAC,CAAY,EAAE,CAAY,EAAE,SAAiB,EAAE,EAAE,CACrE,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,GAAG,SAAS,CAAC;AAEhD,MAAM,cAAc,GAAG,CACrB,CAAqB,EACrB,CAAqB,EACrB,SAAiB,EACjB,EAAE,CAAC,0BAA0B,CAAC,CAAC,EAAE,CAAC,CAAC,KAAK,CAAC,IAAI,YAAY,CAAC,CAAC,EAAE,CAAC,EAAE,SAAS,CAAC,CAAC;AAE7E;;;;GAIG;AACH,MAAM,UAAU,mBAAmB,CACjC,MAAmB,EACnB,UAAsC,EAAE;IAExC,MAAM,EAAE,SAAS,GAAG,IAAI,EAAE,YAAY,GAAG,KAAK,EAAE,GAAG,OAAO,CAAC;IAE3D,IAAI,CAAC,MAAM,CAAC,EAAE,IAAI,MAAM,CAAC,EAAE,CAAC,MAAM,GAAG,CAAC;QAAE,OAAO,MAAM,CAAC;IAEtD,IAAI,YAAY,EAAE;QAChB,OAAO,CAAC,MAAM,CAAC,CAAC;QAChB,OAAO,eAAe,CAAC,MAAM,EAAE,YAAY,EAAE,SAAS,CAAC,CAAC;KACzD;SAAM;QACL,eAAe,CAAC,MAAM,CAAC,CAAC;QACxB,OAAO,eAAe,CAAC,MAAM,EAAE,cAAc,EAAE,SAAS,CAAC,CAAC;KAC3D;AACH,CAAC;AAED,SAAS,eAAe,CACtB,MAAuB,EACvB,UAAe,EACf,SAAiB;IAEjB,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,CAAC;IAElD,IAAI,YAAY,GAAG,CAAC,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC;IAClC,IAAI,MAAM,GAAG,CAAC,YAAY,CAAC,CAAC;IAC5B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,EAAE,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACzC,IAAI,QAAQ,GAAG,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;QAC5B,IACE,UAAU,CAAC,YAAY,CAAC,YAAY,CAAC,MAAM,GAAG,CAAC,CAAC,EAAE,QAAQ,EAAE,SAAS,CAAC,EACtE;YACA,YAAY,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;SAC7B;aAAM;YACL,YAAY,GAAG,CAAC,QAAQ,CAAC,CAAC;YAC1B,MAAM,CAAC,IAAI,CAAC,YAAY,CAAC,CAAC;SAC3B;KACF;IAED,MAAM,CAAC,EAAE,GAAG,EAAE,CAAC;IACf,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,QAAQ,GAAG,GAAG,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,QAAQ,CAAC,CAAC,GAAG,KAAK,CAAC,MAAM,CAAC;QACxE,IAAI,KAAK,GAAG,cAAc,CACxB,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,KAAK,CAAC;aAC9B,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,KAAK,CAAC;aAC3B,IAAI,EAAc,CACV,CAAC;QAEd,IAAI,UAAU,GAAG,cAAc,CAC7B,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,UAAU,CAAC;aACnC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,UAAU,CAAC;aAChC,IAAI,EAAc,CACtB,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;QAEZ,IAAI,MAAM,GAAG,cAAc,CACzB,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,MAAM,CAAC;aAC/B,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,MAAM,CAAC;aAC5B,IAAI,EAAc,CACV,CAAC;QAEd,IAAI,SAAS,GAAG,cAAc,CAC5B,KAAK,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,QAAQ,CAAa,CACrC,CAAC;QAEd,IAAI,YAAY,GAAG,YAAY,CAC7B,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,YAAY,CAAC;aACrC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,YAAY,CAAa,CAClD,CAAC;QAEF,IAAI,IAAI,GAAc;YACpB,QAAQ;YACR,YAAY;SACb,CAAC;QAEF,IAAI,MAAM,CAAC,MAAM,KAAK,CAAC;YAAE,IAAI,CAAC,MAAM,GAAG,MAAM,CAAC;QAC9C,IAAI,SAAS,CAAC,MAAM,KAAK,CAAC,IAAI,SAAS,CAAC,CAAC,CAAC;YAAE,IAAI,CAAC,QAAQ,GAAG,SAAS,CAAC,CAAC,CAAC,CAAC;QACzE,IAAI,UAAU,CAAC,MAAM,GAAG,CAAC;YAAE,IAAI,CAAC,UAAU,GAAG,UAAU,CAAC;QACxD,IAAI,KAAK,CAAC,MAAM,GAAG,CAAC;YAAE,IAAI,CAAC,KAAK,GAAG,KAAK,CAAC;QACzC,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;KACtB;IACD,OAAO,MAAM,CAAC;AAChB,CAAC;AAED,SAAS,cAAc,CAAC,KAA0B;IAChD,MAAM,cAAc,GAAG,IAAI,GAAG,EAAE,CAAC;IACjC,KAAK,MAAM,OAAO,IAAI,KAAK,EAAE;QAC3B,cAAc,CAAC,GAAG,CAAC,OAAO,CAAC,CAAC;KAC7B;IAED,OAAO,KAAK,CAAC,IAAI,CAAC,cAAc,CAAC,CAAC;AACpC,CAAC;AAED,SAAS,eAAe,CACtB,MAAmB;IAEnB,IAAI,CAAC,MAAM,CAAC,EAAE;QAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;IACnD,KAAK,MAAM,SAAS,IAAI,MAAM,CAAC,EAAE,EAAE;QACjC,IAAI,CAAC,SAAS,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;KAC/D;AACH,CAAC;AAED,SAAS,OAAO,CAAC,MAAmB;IAClC,IAAI,CAAC,MAAM,CAAC,EAAE;QAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;AACrD,CAAC"}

package/lib-esm/signals/hackSignalsToXY.js

@@ -7,12 +7,12 @@ import { signalsToXY } from './signalsToXY';
 export function hackSignalsToXY(signals, options = {}) {
     let newSignals = JSON.parse(JSON.stringify(signals));
     signals.forEach((signal, s) => {
-        const { js: jCouplings = [], atomIDs: signalAssignment = [s] } = signal;
+        const { js: jCouplings = [], atoms: signalAssignment = [s] } = signal;
         let { newCouplings, tempSignals } = checkCouplings(jCouplings, newSignals, signalAssignment);
         if (tempSignals.length > 0)
             newSignals.push(...tempSignals);
         newSignals[s].js = newCouplings;
-        newSignals[s].atomIDs = signalAssignment;
+        newSignals[s].atoms = signalAssignment;
     });
     return signalsToXY(newSignals, options);
 }
@@ -20,8 +20,8 @@ function checkCouplings(jCouplings, signals, signalAssignment) {
     let newSignalAssignment = signals.length - 1;
     let tempSignals = [];
     const newCouplings = jCouplings.reduce((newCouplings, jCoupling) => {
-        const { atomIDs = [], multiplicity, coupling } = jCoupling;
-        if (atomIDs.length === 0) {
+        const { atoms = [], multiplicity, coupling } = jCoupling;
+        if (atoms.length === 0) {
             if (coupling && multiplicity) {
                 let tempCouplings = [];
                 const nbLinks = couplingPatterns.indexOf(multiplicity);
@@ -29,7 +29,7 @@ function checkCouplings(jCouplings, signals, signalAssignment) {
                     newSignalAssignment++;
                     tempCouplings.push({
                         coupling,
-                        atomIDs: [newSignalAssignment],
+                        atoms: [newSignalAssignment],
                     });
                     tempSignals.push(formatSignal(coupling, [newSignalAssignment], signalAssignment));
                 }
@@ -45,11 +45,11 @@ function checkCouplings(jCouplings, signals, signalAssignment) {
 function formatSignal(coupling, newSignalAssignment, signalAssignment) {
     return {
         delta: 100000,
-        atomIDs: newSignalAssignment,
+        atoms: newSignalAssignment,
         js: [
             {
                 coupling,
-                atomIDs: signalAssignment,
+                atoms: signalAssignment,
             },
         ],
     };

package/lib-esm/signals/hackSignalsToXY.js.map

@@ -1 +1 @@
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+{"version":3,"file":"hackSignalsToXY.js","sourceRoot":"","sources":["../../src/signals/hackSignalsToXY.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AAIjE,OAAO,EAAsB,WAAW,EAAE,MAAM,eAAe,CAAC;AAEhE;;;GAGG;AAEH,MAAM,UAAU,eAAe,CAC7B,OAAsB,EACtB,UAA8B,EAAE;IAEhC,IAAI,UAAU,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC;IAErD,OAAO,CAAC,OAAO,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC5B,MAAM,EAAE,EAAE,EAAE,UAAU,GAAG,EAAE,EAAE,KAAK,EAAE,gBAAgB,GAAG,CAAC,CAAC,CAAC,EAAE,GAAG,MAAM,CAAC;QAEtE,IAAI,EAAE,YAAY,EAAE,WAAW,EAAE,GAAG,cAAc,CAChD,UAAU,EACV,UAAU,EACV,gBAAgB,CACjB,CAAC;QAEF,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;YAAE,UAAU,CAAC,IAAI,CAAC,GAAG,WAAW,CAAC,CAAC;QAE5D,UAAU,CAAC,CAAC,CAAC,CAAC,EAAE,GAAG,YAAY,CAAC;QAChC,UAAU,CAAC,CAAC,CAAC,CAAC,KAAK,GAAG,gBAAgB,CAAC;IACzC,CAAC,CAAC,CAAC;IAEH,OAAO,WAAW,CAAC,UAAU,EAAE,OAAO,CAAC,CAAC;AAC1C,CAAC;AAED,SAAS,cAAc,CACrB,UAAuB,EACvB,OAAsB,EACtB,gBAA0B;IAE1B,IAAI,mBAAmB,GAAG,OAAO,CAAC,MAAM,GAAG,CAAC,CAAC;IAC7C,IAAI,WAAW,GAAkB,EAAE,CAAC;IACpC,MAAM,YAAY,GAAG,UAAU,CAAC,MAAM,CACpC,CAAC,YAAY,EAAE,SAAS,EAAE,EAAE;QAC1B,MAAM,EAAE,KAAK,GAAG,EAAE,EAAE,YAAY,EAAE,QAAQ,EAAE,GAAG,SAAS,CAAC;QACzD,IAAI,KAAK,CAAC,MAAM,KAAK,CAAC,EAAE;YACtB,IAAI,QAAQ,IAAI,YAAY,EAAE;gBAC5B,IAAI,aAAa,GAAgB,EAAE,CAAC;gBACpC,MAAM,OAAO,GAAG,gBAAgB,CAAC,OAAO,CAAC,YAAY,CAAC,CAAC;gBACvD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,EAAE,CAAC,EAAE,EAAE;oBAChC,mBAAmB,EAAE,CAAC;oBACtB,aAAa,CAAC,IAAI,CAAC;wBACjB,QAAQ;wBACR,KAAK,EAAE,CAAC,mBAAmB,CAAC;qBAC7B,CAAC,CAAC;oBACH,WAAW,CAAC,IAAI,CACd,YAAY,CAAC,QAAQ,EAAE,CAAC,mBAAmB,CAAC,EAAE,gBAAgB,CAAC,CAChE,CAAC;iBACH;aACF;iBAAM;gBACL,YAAY,CAAC,IAAI,CAAC,SAAS,CAAC,CAAC;aAC9B;SACF;QACD,OAAO,YAAY,CAAC;IACtB,CAAC,EACD,EAAE,CACH,CAAC;IACF,OAAO,EAAE,YAAY,EAAE,WAAW,EAAE,CAAC;AACvC,CAAC;AAED,SAAS,YAAY,CACnB,QAAgB,EAChB,mBAA6B,EAC7B,gBAA0B;IAE1B,OAAO;QACL,KAAK,EAAE,MAAM;QACb,KAAK,EAAE,mBAAmB;QAC1B,EAAE,EAAE;YACF;gBACE,QAAQ;gBACR,KAAK,EAAE,gBAAgB;aACxB;SACF;KACF,CAAC;AACJ,CAAC"}

package/lib-esm/signals/signals2DToZ.js.map

@@ -1 +1 @@
-{"version":3,"file":"signals2DToZ.js","sourceRoot":"","sources":["../../src/signals/signals2DToZ.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,kBAAkB,EAAE,MAAM,oBAAoB,CAAC;AAoCxD,MAAM,UAAU,YAAY,CAC1B,OAAsB,EACtB,UAA+B,EAAE;IAEjC,IAAI,EAAE,IAAI,GAAG,CAAC,CAAC,EAAE,EAAE,GAAG,EAAE,EAAE,QAAQ,GAAG,GAAG,EAAE,KAAK,GAAG,IAAI,EAAE,GAAG,OAAO,CAAC;IAEnE,MAAM,KAAK,GAAG,OAAO,CAAC,MAAM,CAC1B,CAAC,GAAG,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,EAAE;QAChB,GAAG,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC;QACpB,GAAG,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC;QACpB,GAAG,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;QAChB,OAAO,GAAG,CAAC;IACb,CAAC,EACD,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,CACxB,CAAC;IAEF,KAAK,GAAG,cAAc,CAAC,KAAK,CAAC,CAAC;IAE9B,OAAO,kBAAkB,CAAC,KAAK,EAAE;QAC/B,SAAS,EAAE;YACT,IAAI,EAAE,cAAc,CAAC,IAAI,CAAC;YAC1B,EAAE,EAAE,cAAc,CAAC,EAAE,CAAC;YACtB,QAAQ,EAAE,cAAc,CAAC,QAAQ,CAAC;SACnC;QACD,KAAK,EAAE;YACL,KAAK;SACN;KACF,CAAC,CAAC;AACL,CAAC;AAED,SAAS,cAAc,CAAC,KAAwB;IAC9C,IAAI,MAAM,GAAG,OAAO,KAAK,KAAK,QAAQ,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,CAAC,CAAC,KAAK,CAAC;IACxE,OAAO,MAAM,CAAC;AAChB,CAAC"}
+{"version":3,"file":"signals2DToZ.js","sourceRoot":"","sources":["../../src/signals/signals2DToZ.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,kBAAkB,EAAE,MAAM,oBAAoB,CAAC;AAoCxD,MAAM,UAAU,YAAY,CAC1B,OAAsB,EACtB,UAA+B,EAAE;IAEjC,IAAI,EAAE,IAAI,GAAG,CAAC,CAAC,EAAE,EAAE,GAAG,EAAE,EAAE,QAAQ,GAAG,GAAG,EAAE,KAAK,GAAG,IAAI,EAAE,GAAG,OAAO,CAAC;IAEnE,MAAM,KAAK,GAAG,OAAO,CAAC,MAAM,CAC1B,CAAC,GAAG,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,EAAE;QAChB,GAAG,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC;QACpB,GAAG,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC;QACpB,GAAG,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;QAChB,OAAO,GAAG,CAAC;IACb,CAAC,EACD,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,CACxB,CAAC;IAEF,KAAK,GAAG,cAAc,CAAC,KAAK,CAAC,CAAC;IAC9B,OAAO,kBAAkB,CAAC,KAAK,EAAE;QAC/B,SAAS,EAAE;YACT,IAAI,EAAE,cAAc,CAAC,IAAI,CAAC;YAC1B,EAAE,EAAE,cAAc,CAAC,EAAE,CAAC;YACtB,QAAQ,EAAE,cAAc,CAAC,QAAQ,CAAC;SACnC;QACD,KAAK,EAAE;YACL,KAAK;SACN;KACF,CAAC,CAAC;AACL,CAAC;AAED,SAAS,cAAc,CAAC,KAAwB;IAC9C,IAAI,MAAM,GAAG,OAAO,KAAK,KAAK,QAAQ,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,CAAC,CAAC,KAAK,CAAC;IACxE,OAAO,MAAM,CAAC;AAChB,CAAC"}

package/lib-esm/signals/signalsJoin.js

@@ -61,7 +61,7 @@ export function signalsJoin(signals, options = {}) {
             nbAtoms: sum(group.map((item) => item.nbAtoms || 0)),
             delta: mean(group.map((item) => item.delta)),
             diaIDs: group[0].diaIDs,
-            atomIDs: group.map((item) => item.atomIDs || []).flat(),
+            atoms: group.map((item) => item.atoms || []).flat(),
             js,
         };
         const assignment = group

package/lib-esm/signals/signalsJoin.js.map

@@ -1 +1 @@
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+{"version":3,"file":"signalsJoin.js","sourceRoot":"","sources":["../../src/signals/signalsJoin.ts"],"names":[],"mappings":"AAAA,OAAO,IAAI,MAAM,eAAe,CAAC;AACjC,OAAO,GAAG,MAAM,cAAc,CAAC;AAE/B,OAAO,EAAE,mBAAmB,EAAE,MAAM,+BAA+B,CAAC;AAuBpE,MAAM,aAAa,GAAG,CAAC,CAAS,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC;AACnE,MAAM,0BAA0B,GAAG,CACjC,CAA0B,EAC1B,CAA0B,EAC1B,EAAE;IACF,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC,QAAQ,EAAE,CAAC;IAChD,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC,QAAQ,EAAE,CAAC;IAChD,OAAO,aAAa,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;AAC/B,CAAC,CAAC;AACF,SAAS,iBAAiB,CACxB,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,EAAE;YAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;QACnD,IAAI,CAAC,MAAM,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;QAC3D,KAAK,MAAM,SAAS,IAAI,MAAM,CAAC,EAAE,EAAE;YACjC,IAAI,CAAC,SAAS,CAAC,MAAM;gBAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;YAC9D,IAAI,CAAC,SAAS,CAAC,QAAQ;gBAAE,MAAM,IAAI,KAAK,CAAC,uBAAuB,CAAC,CAAC;SACnE;KACF;AACH,CAAC;AACD;;GAEG;AACH,MAAM,UAAU,WAAW,CACzB,OAAsB,EACtB,UAA8B,EAAE;IAEhC,iBAAiB,CAAC,OAAO,CAAC,CAAC;IAC3B,MAAM,EAAE,aAAa,GAAG,EAAE,EAAE,GAAG,OAAO,CAAC;IACvC,MAAM,EAAE,SAAS,EAAE,YAAY,EAAE,GAAG,aAAa,CAAC;IAClD,0BAA0B;IAE1B,MAAM,WAAW,GAA8B,IAAI,CAAC,KAAK,CACvD,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CACxB,CAAC;IAEF,MAAM,cAAc,GAAmD,EAAE,CAAC;IAE1E,KAAK,IAAI,MAAM,IAAI,WAAW,EAAE;QAC9B,MAAM,CAAC,EAAE,GAAG,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,0BAA0B,CAAC,CAAC;QACvD,MAAM,SAAS,GAAG,MAAM,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;QAC1C,IAAI,EAAE,GAAG,GAAG,SAAS,IAAI,MAAM,CAAC,EAAE;aAC/B,GAAG,CACF,CAAC,CAA0B,EAAE,EAAE,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,QAAQ,EAAE,CACtE;aACA,IAAI,CAAC,aAAa,CAAC;aACnB,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;QACf,IAAI,CAAC,cAAc,CAAC,EAAE,CAAC,EAAE;YACvB,cAAc,CAAC,EAAE,CAAC,GAAG,EAAE,CAAC;SACzB;QACD,cAAc,CAAC,EAAE,CAAC,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;KACjC;IACD,sEAAsE;IACtE,IAAI,UAAU,GAA8B,EAAE,CAAC;IAC/C,MAAM,CAAC,MAAM,CAAC,cAAc,CAAC,CAAC,OAAO,CAAC,CAAC,KAAK,EAAE,EAAE;QAC9C,yDAAyD;QACzD,IAAI,EAAE,GAA8B,EAAE,CAAC;QACvC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YAC3C,MAAM,QAAQ,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;YAChC,EAAE,CAAC,IAAI,CAAC;gBACN,MAAM,EAAE,QAAQ,CAAC,MAAM;gBACvB,QAAQ,EAAE,QAAQ,CAAC,QAAQ;gBAC3B,YAAY,EAAE,QAAQ,CAAC,YAAY;gBACnC,QAAQ,EAAE,IAAI,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC;aACzD,CAAC,CAAC;SACJ;QACD,IAAI,MAAM,GAA4B;YACpC,OAAO,EAAE,GAAG,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,OAAO,IAAI,CAAC,CAAC,CAAC;YACpD,KAAK,EAAE,IAAI,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;YAC5C,MAAM,EAAE,KAAK,CAAC,CAAC,CAAC,CAAC,MAAM;YACvB,KAAK,EAAE,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,IAAI,EAAE,CAAC,CAAC,IAAI,EAAE;YACnD,EAAE;SACH,CAAC;QAEF,MAAM,UAAU,GAAG,KAAK;aACrB,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,UAAU,CAAC;aAC9B,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC;aACtB,IAAI,CAAC,GAAG,CAAC,CAAC;QAEb,IAAI,UAAU,CAAC,MAAM,GAAG,CAAC;YAAE,MAAM,CAAC,UAAU,GAAG,UAAU,CAAC;QAE1D,UAAU,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;IAC1B,CAAC,CAAC,CAAC;IAEH,UAAU,GAAG,UAAU;SACpB,GAAG,CAAC,CAAC,MAAM,EAAE,EAAE;QACd,IAAI,SAAS,GAAG,mBAAmB,CAAC,MAAM,EAAE;YAC1C,SAAS;YACT,YAAY;SACb,CAA4B,CAAC;QAC9B,IAAI,SAAS,CAAC,EAAE,EAAE;YAChB,SAAS,CAAC,YAAY,GAAG,SAAS,CAAC,EAAE,CAAC,MAAM,CAC1C,CAAC,YAAY,EAAE,SAAS,EAAE,EAAE;gBAC1B,OAAO,GAAG,YAAY,GAAG,SAAS,CAAC,YAAY,EAAE,CAAC;YACpD,CAAC,EACD,EAAE,CACH,CAAC;SACH;QACD,OAAO,SAAS,CAAC;IACnB,CAAC,CAAC;SACD,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC,CAAC;IAErC,OAAO,UAAU,CAAC;AACpB,CAAC"}

package/lib-esm/signals/signalsToXY.js

@@ -8,12 +8,12 @@ function checkForMandatory(signals) {
         if (!signal.js)
             throw new Error('There is not js');
         // if (!signal.diaID) throw new Error('There is not diaID');
-        if (!signal.atomIDs)
-            throw new Error('There is not atomIDs');
+        if (!signal.atoms)
+            throw new Error('There is not atoms');
         for (const j of signal.js) {
             // if (!j.diaID) throw new Error('There is not diaID');
-            if (!j.atomIDs)
-                throw new Error('There is not atomIDs');
+            if (!j.atoms)
+                throw new Error('There is not atoms');
         }
     }
 }

package/lib-esm/signals/signalsToXY.js.map

@@ -1 +1 @@
-{"version":3,"file":"signalsToXY.js","sourceRoot":"","sources":["../../src/signals/signalsToXY.ts"],"names":[],"mappings":"AAAA,OAAO,OAAO,MAAM,kBAAkB,CAAC;AACvC,OAAO,mBAAmB,MAAM,0BAA0B,CAAC;AAO3D,OAAO,EAAE,mBAAmB,EAAE,MAAM,kCAAkC,CAAC;AACvE,OAAO,UAAU,MAAM,yBAAyB,CAAC;AACjD,OAAO,EAAE,eAAe,EAAE,MAAM,8BAA8B,CAAC;AA8C/D,SAAS,iBAAiB,CACxB,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,EAAE;YAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;QACnD,4DAA4D;QAC5D,IAAI,CAAC,MAAM,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,sBAAsB,CAAC,CAAC;QAC7D,KAAK,MAAM,CAAC,IAAI,MAAM,CAAC,EAAE,EAAE;YACzB,uDAAuD;YACvD,IAAI,CAAC,CAAC,CAAC,OAAO;gBAAE,MAAM,IAAI,KAAK,CAAC,sBAAsB,CAAC,CAAC;SACzD;KACF;AACH,CAAC;AAED;;GAEG;AACH,MAAM,UAAU,WAAW,CACzB,OAAsB,EACtB,UAA8B,EAAE;IAEhC,iBAAiB,CAAC,OAAO,CAAC,CAAC;IAC3B,IAAI,EACF,SAAS,GAAG,GAAG,EACf,KAAK,GAAG;QACN,IAAI,EAAE,UAAU;KACjB,EACD,IAAI,GAAG,CAAC,EACR,EAAE,GAAG,EAAE,EACP,SAAS,GAAG,CAAC,EACb,QAAQ,GAAG,EAAE,GAAG,IAAI,EACpB,QAAQ,GAAG,GAAG,EACd,cAAc,GAAG,CAAC,GACnB,GAAG,OAAO,CAAC;IAEZ,IAAI,OAAO,CAAC,MAAM,KAAK,CAAC,EAAE;QACxB,OAAO;YACL,CAAC,EAAE,mBAAmB,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,IAAI,EAAE,QAAQ,EAAE,CAAC;YACpD,CAAC,EAAE,KAAK,CAAC,IAAI,CAAC,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;SAC1C,CAAC;KACH;IAED,IAAI,UAAU,GAAG,mBAAmB,CAAC,OAAO,CAAC,CAAC;IAE9C,UAAU,CAAC,QAAQ,GAAG,eAAe,CAAC,UAAU,EAAE;QAChD,SAAS;QACT,cAAc;KACf,CAAC,CAAC;IAEH,IAAI,QAAQ,GAAG,UAAU,CAAC,UAAU,EAAE;QACpC,SAAS;QACT,IAAI;QACJ,EAAE;QACF,QAAQ;QACR,SAAS;QACT,KAAK;KACN,CAAC,CAAC;IAEH,IAAI,QAAQ,EAAE;QACZ,QAAQ,CAAC,CAAC,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC,EAAE,EAAE,GAAG,EAAE,QAAQ,EAAE,CAAC,CAAC;KACrD;IAED,OAAO,QAAQ,CAAC;AAClB,CAAC"}
+{"version":3,"file":"signalsToXY.js","sourceRoot":"","sources":["../../src/signals/signalsToXY.ts"],"names":[],"mappings":"AAAA,OAAO,OAAO,MAAM,kBAAkB,CAAC;AACvC,OAAO,mBAAmB,MAAM,0BAA0B,CAAC;AAO3D,OAAO,EAAE,mBAAmB,EAAE,MAAM,kCAAkC,CAAC;AACvE,OAAO,UAAU,MAAM,yBAAyB,CAAC;AACjD,OAAO,EAAE,eAAe,EAAE,MAAM,8BAA8B,CAAC;AA8C/D,SAAS,iBAAiB,CACxB,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,EAAE;YAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;QACnD,4DAA4D;QAC5D,IAAI,CAAC,MAAM,CAAC,KAAK;YAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;QACzD,KAAK,MAAM,CAAC,IAAI,MAAM,CAAC,EAAE,EAAE;YACzB,uDAAuD;YACvD,IAAI,CAAC,CAAC,CAAC,KAAK;gBAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;SACrD;KACF;AACH,CAAC;AAED;;GAEG;AACH,MAAM,UAAU,WAAW,CACzB,OAAsB,EACtB,UAA8B,EAAE;IAEhC,iBAAiB,CAAC,OAAO,CAAC,CAAC;IAC3B,IAAI,EACF,SAAS,GAAG,GAAG,EACf,KAAK,GAAG;QACN,IAAI,EAAE,UAAU;KACjB,EACD,IAAI,GAAG,CAAC,EACR,EAAE,GAAG,EAAE,EACP,SAAS,GAAG,CAAC,EACb,QAAQ,GAAG,EAAE,GAAG,IAAI,EACpB,QAAQ,GAAG,GAAG,EACd,cAAc,GAAG,CAAC,GACnB,GAAG,OAAO,CAAC;IAEZ,IAAI,OAAO,CAAC,MAAM,KAAK,CAAC,EAAE;QACxB,OAAO;YACL,CAAC,EAAE,mBAAmB,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,IAAI,EAAE,QAAQ,EAAE,CAAC;YACpD,CAAC,EAAE,KAAK,CAAC,IAAI,CAAC,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;SAC1C,CAAC;KACH;IAED,IAAI,UAAU,GAAG,mBAAmB,CAAC,OAAO,CAAC,CAAC;IAE9C,UAAU,CAAC,QAAQ,GAAG,eAAe,CAAC,UAAU,EAAE;QAChD,SAAS;QACT,cAAc;KACf,CAAC,CAAC;IAEH,IAAI,QAAQ,GAAG,UAAU,CAAC,UAAU,EAAE;QACpC,SAAS;QACT,IAAI;QACJ,EAAE;QACF,QAAQ;QACR,SAAS;QACT,KAAK;KACN,CAAC,CAAC;IAEH,IAAI,QAAQ,EAAE;QACZ,QAAQ,CAAC,CAAC,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC,EAAE,EAAE,GAAG,EAAE,QAAQ,EAAE,CAAC,CAAC;KACrD;IAED,OAAO,QAAQ,CAAC;AAClB,CAAC"}

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

@@ -4,11 +4,11 @@ function checkForMandatory(signals) {
     for (const signal of signals) {
         if (!signal.js)
             throw new Error('there is not js');
-        if (!signal.atomIDs)
-            throw new Error('there is not atomIDs');
+        if (!signal.atoms)
+            throw new Error('there is not atoms');
         for (const jcoupling of signal.js) {
-            if (!jcoupling.atomIDs)
-                throw new Error('there is not atomIDs');
+            if (!jcoupling.atoms)
+                throw new Error('there is not atoms');
         }
     }
 }
@@ -23,16 +23,16 @@ export function signalsToSpinSystem(signals) {
     for (let i = 0; i < nSpins; i++) {
         multiplicity[i] = 2;
         chemicalShifts[i] = signals[i].delta;
-        const index = signals[i].atomIDs[0];
+        const index = signals[i].atoms[0];
         ids[index] = i;
     }
     //create the coupling matrix
     for (let i = 0; i < nSpins; i++) {
-        let { atomIDs: signalAssignment, js: jCoupling } = signals[i];
+        let { atoms: signalAssignment, js: jCoupling } = signals[i];
         const fromIndex = signalAssignment[0];
         for (const jcoupling of jCoupling) {
-            let { coupling, atomIDs } = jcoupling;
-            const toIndex = atomIDs[0];
+            let { coupling, atoms } = jcoupling;
+            const toIndex = atoms[0];
             couplingConstants.set(ids[fromIndex], ids[toIndex], coupling);
             couplingConstants.set(ids[toIndex], ids[fromIndex], coupling);
         }

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

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package/lib-esm/types/MPFPeak.js

@@ -0,0 +1,2 @@
+export {};
+//# sourceMappingURL=MPFPeak.js.map

package/lib-esm/types/MPFPeak.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"MPFPeak.js","sourceRoot":"","sources":["../../src/types/MPFPeak.ts"],"names":[],"mappings":""}

package/lib-esm/types/MakeMandatory.js

@@ -0,0 +1,2 @@
+export {};
+//# sourceMappingURL=MakeMandatory.js.map

package/lib-esm/types/MakeMandatory.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"MakeMandatory.js","sourceRoot":"","sources":["../../src/types/MakeMandatory.ts"],"names":[],"mappings":""}

package/lib-esm/types/NMRPeak1D.js

@@ -0,0 +1,2 @@
+export {};
+//# sourceMappingURL=NMRPeak1D.js.map

package/lib-esm/types/NMRPeak1D.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"NMRPeak1D.js","sourceRoot":"","sources":["../../src/types/NMRPeak1D.ts"],"names":[],"mappings":""}

package/lib-esm/types/NMRRange.js

@@ -0,0 +1,2 @@
+export {};
+//# sourceMappingURL=NMRRange.js.map

package/lib-esm/types/NMRRange.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"NMRRange.js","sourceRoot":"","sources":["../../src/types/NMRRange.ts"],"names":[],"mappings":""}

package/lib-esm/types/NMRSignal1D.js

@@ -0,0 +1,2 @@
+export {};
+//# sourceMappingURL=NMRSignal1D.js.map

package/lib-esm/types/NMRSignal1D.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"NMRSignal1D.js","sourceRoot":"","sources":["../../src/types/NMRSignal1D.ts"],"names":[],"mappings":""}

package/lib-esm/types/NMRSignal2D.js

@@ -0,0 +1,2 @@
+export {};
+//# sourceMappingURL=NMRSignal2D.js.map

package/lib-esm/types/NMRSignal2D.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"NMRSignal2D.js","sourceRoot":"","sources":["../../src/types/NMRSignal2D.ts"],"names":[],"mappings":""}

package/lib-esm/types/NMRZone.js

@@ -0,0 +1,2 @@
+export {};
+//# sourceMappingURL=NMRZone.js.map

package/lib-esm/types/NMRZone.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"NMRZone.js","sourceRoot":"","sources":["../../src/types/NMRZone.ts"],"names":[],"mappings":""}

package/lib-esm/types/XYNumberArray.js

@@ -0,0 +1,2 @@
+export {};
+//# sourceMappingURL=XYNumberArray.js.map

package/lib-esm/types/XYNumberArray.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"XYNumberArray.js","sourceRoot":"","sources":["../../src/types/XYNumberArray.ts"],"names":[],"mappings":""}

package/lib-esm/types/dataStructure.js

@@ -0,0 +1,2 @@
+export {};
+//# sourceMappingURL=dataStructure.js.map

package/lib-esm/types/dataStructure.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"dataStructure.js","sourceRoot":"","sources":["../../src/types/dataStructure.ts"],"names":[],"mappings":""}

package/lib-esm/types/jcoupling.js

@@ -0,0 +1,2 @@
+export {};
+//# sourceMappingURL=jcoupling.js.map

package/lib-esm/types/jcoupling.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"jcoupling.js","sourceRoot":"","sources":["../../src/types/jcoupling.ts"],"names":[],"mappings":""}

package/lib-esm/types/nmrAssigment.js

@@ -0,0 +1,2 @@
+export {};
+//# sourceMappingURL=nmrAssigment.js.map

package/lib-esm/types/nmrAssigment.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"nmrAssigment.js","sourceRoot":"","sources":["../../src/types/nmrAssigment.ts"],"names":[],"mappings":""}

package/lib-esm/types/prediction1D.js

@@ -0,0 +1,2 @@
+export {};
+//# sourceMappingURL=prediction1D.js.map

package/lib-esm/types/prediction1D.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"prediction1D.js","sourceRoot":"","sources":["../../src/types/prediction1D.ts"],"names":[],"mappings":""}

package/lib-esm/types/prediction2D.js

@@ -0,0 +1,2 @@
+"use strict";
+//# sourceMappingURL=prediction2D.js.map

package/lib-esm/types/prediction2D.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"prediction2D.js","sourceRoot":"","sources":["../../src/types/prediction2D.ts"],"names":[],"mappings":""}

package/lib-esm/types/spinSystem.js

@@ -0,0 +1,2 @@
+export {};
+//# sourceMappingURL=spinSystem.js.map

package/lib-esm/types/spinSystem.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"spinSystem.js","sourceRoot":"","sources":["../../src/types/spinSystem.ts"],"names":[],"mappings":""}

package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "nmr-processing",
-  "version": "3.3.0",
+  "version": "3.3.4",
   "description": "Pure functions allowing to process NMR spectra.",
   "main": "./lib/index.js",
   "module": "./lib-esm/index.js",
@@ -9,7 +9,6 @@
   "author": "Luc Patiny",
   "license": "MIT",
   "files": [
-    "types",
     "src",
     "lib",
     "lib-esm"
@@ -50,11 +49,11 @@
     "@types/jest": "^27.0.2",
     "cheminfo-build": "^1.1.11",
     "cheminfo-types": "^0.6.0",
-    "eslint": "^7.32.0",
-    "eslint-config-cheminfo-typescript": "^8.0.9",
+    "eslint": "^8.0.1",
+    "eslint-config-cheminfo-typescript": "^10.1.1",
     "esm": "^3.2.25",
     "jest": "^27.2.4",
-    "jest-matcher-deep-close-to": "^3.0.0",
+    "jest-matcher-deep-close-to": "^3.0.2",
     "md5": "^2.3.0",
     "ml-array-median": "^1.1.5",
     "nmr-xy-testdata": "^0.2.1",
@@ -86,6 +85,6 @@
     "ml-spectra-processing": "^6.8.0",
     "ml-tree-set": "^0.1.1",
     "openchemlib-utils": "^1.5.1",
-    "spectrum-generator": "^5.4.0"
+    "spectrum-generator": "^5.4.1"
   }
 }

package/src/databases/DatabaseNMREntry.ts

@@ -1,4 +1,4 @@
-import { NMRRange } from '../types/NMRRange.d';
+import { NMRRange } from '../types/NMRRange';
 
 export interface DatabaseNMREntry {
   smiles?: string;

package/src/index.ts

@@ -36,3 +36,16 @@ export * from './xyz/xyzJResAnalyzer';
 export * from './databases/getDatabase';
 export * from './databases/carbonImpurities';
 export * from './databases/protonImpurities';
+
+export type { NMRSignal1D } from './types/NMRSignal1D';
+export type { NMRSignal2D } from './types/NMRSignal2D';
+export type { NMRRange } from './types/NMRRange';
+export type { NMRZone } from './types/NMRZone';
+export type { XYNumberArray } from './types/XYNumberArray';
+export type { NMRPeak1D } from './types/NMRPeak1D';
+export type { Prediction1D } from './types/prediction1D';
+export type { Jcoupling } from './types/jcoupling';
+export type {
+  DataBaseLevelStructure,
+  DataBaseStructure,
+} from './types/dataStructure';

package/src/peaks/peaksToRanges.ts

@@ -1,9 +1,8 @@
 import type { DataXY } from 'cheminfo-types';
-import type { GSDPeak } from 'ml-gsd';
 import { xyIntegration } from 'ml-spectra-processing';
 
-import { MakeMandatory } from '../types/MakeMandatory';
-import { NMRPeak1D } from '../types/NMRPeak1D';
+import type { MakeMandatory } from '../types/MakeMandatory';
+import type { NMRPeak1D } from '../types/NMRPeak1D';
 import type { NMRRange } from '../types/NMRRange';
 import type { NMRSignal1D } from '../types/NMRSignal1D';
 
@@ -251,7 +250,7 @@ export function peaksToRanges(
           ...peak,
         };
         delete newResult.intensity;
-        return newResult as GSDPeak;
+        return newResult as NMRPeak1D;
       });
     }
     if (signal.nmrJs) {

package/src/peaks/util/determineRealTop.ts

@@ -1,7 +1,7 @@
 import LM from 'ml-levenberg-marquardt';
 import { gaussian2D } from 'ml-peak-shape-generator';
 
-import { MPFPeak } from '../../types/MPFPeak';
+import type { MPFPeak } from '../../types/MPFPeak';
 
 const { fct: gaussian2DFct } = gaussian2D;
 

package/src/peaks/util/jAnalyzer.ts

@@ -1,5 +1,5 @@
-import { MakeMandatory } from '../../types/MakeMandatory';
-import { NMRPeak1D } from '../../types/NMRPeak1D';
+import type { MakeMandatory } from '../../types/MakeMandatory';
+import type { NMRPeak1D } from '../../types/NMRPeak1D';
 
 /*
  * This library implements the J analyser described by Cobas et al in the paper:

package/src/prediction/predictCOSY.ts

@@ -1,6 +1,6 @@
 import { Molecule } from 'openchemlib';
 
-import { Prediction1D } from '../types/prediction1D';
+import type { Prediction1D } from '../types/prediction1D';
 
 import { predictProton, PredictProtonOptions } from './predictProton';
 import { predict2D, Predictor } from './utils/predict2D';

package/src/prediction/predictCarbon.ts

@@ -2,10 +2,10 @@ import fetch from 'cross-fetch';
 import type { Molecule } from 'openchemlib';
 
 import { signalsToRanges } from '../signals/signalsToRanges';
-import { MakeMandatory } from '../types/MakeMandatory';
-import { NMRSignal1D } from '../types/NMRSignal1D';
+import type { MakeMandatory } from '../types/MakeMandatory';
+import type { NMRSignal1D } from '../types/NMRSignal1D';
 import type { DataBaseStructure } from '../types/dataStructure';
-import { Prediction1D } from '../types/prediction1D';
+import type { Prediction1D } from '../types/prediction1D';
 
 import { fetchPrediction } from './utils/fetchPrediction';
 import { flatGroupedDiaIDs } from './utils/flatGroupedDiaIDs';
@@ -52,12 +52,12 @@ export type PredictCarbon = typeof predictCarbon;
 
 type Signal1DFromPrediction = MakeMandatory<
   NMRSignal1D,
-  'nbAtoms' | 'atomIDs' | 'diaIDs'
+  'nbAtoms' | 'atoms' | 'diaIDs'
 >;
 function checkFromPrediction(
   signal: NMRSignal1D,
 ): asserts signal is Signal1DFromPrediction {
-  if (!signal.atomIDs) throw new Error('There is not atomIDs');
+  if (!signal.atoms) throw new Error('There is not atoms');
   if (!signal.diaIDs) throw new Error('There is not diaIDs');
   if (!signal.nbAtoms) throw new Error('There is not nbAtoms');
 }
@@ -115,10 +115,10 @@ export async function predictCarbon(
 function formatSignals(predictions: Prediction[]) {
   let signals = [];
   for (const prediction of predictions) {
-    const { atomIDs, nbAtoms, delta, diaIDs, statistic } = prediction;
+    const { atoms, nbAtoms, delta, diaIDs, statistic } = prediction;
     const signal = {
       delta: delta || NaN,
-      atomIDs,
+      atoms,
       diaIDs: diaIDs,
       multiplicity: 's',
       nbAtoms,
@@ -141,7 +141,7 @@ function joinSignalByDiaID(signals: NMRSignal1D[]) {
       ) as Signal1DFromPrediction;
     } else {
       joinedSignals[diaID].nbAtoms += signal.nbAtoms;
-      joinedSignals[diaID].atomIDs.push(...signal.atomIDs);
+      joinedSignals[diaID].atoms.push(...signal.atoms);
     }
   }
   return Object.values(joinedSignals);

package/src/prediction/predictHMBC.ts

@@ -1,6 +1,6 @@
 import { Molecule } from 'openchemlib';
 
-import { Prediction1D } from '../types/prediction1D';
+import type { Prediction1D } from '../types/prediction1D';
 
 import { predictCarbon } from './predictCarbon';
 import type { PredictCarbonOptions } from './predictCarbon';

package/src/prediction/predictHSQC.ts

@@ -1,6 +1,6 @@
 import { Molecule } from 'openchemlib';
 
-import { Prediction1D } from '../types/prediction1D';
+import type { Prediction1D } from '../types/prediction1D';
 
 import { predictCarbon, PredictCarbonOptions } from './predictCarbon';
 import { predictProton, PredictProtonOptions } from './predictProton';

package/src/prediction/predictProton.ts

@@ -85,7 +85,7 @@ function protonParser(
     let couplings = fields.slice(4);
     let atom = Number(fields[0]) - 1;
     let signal: NMRSignal1D = {
-      atomIDs: [atom],
+      atoms: [atom],
       diaIDs: [diaIDs[atom]],
       nbAtoms: 1,
       delta: Number(fields[2]),
@@ -99,7 +99,7 @@ function protonParser(
       let linked = Number(couplings[i]) - 1;
       signal.js.push({
         coupling: Number(couplings[i + 2]),
-        atomIDs: [linked],
+        atoms: [linked],
         diaIDs: [diaIDs[linked]],
         multiplicity: 'd',
         distance: distanceMatrix[atom][linked],

package/src/prediction/utils/predict2D.ts

@@ -110,8 +110,9 @@ type PredictHMBCOptionsWithFromTo = MakeMandatory<
 function checkFromTo(
   options: Predict2DOptions,
 ): asserts options is PredictHMBCOptionsWithFromTo {
-  if (!options.from || !options.to)
-    {throw new Error('options from and to are mandatory');}
+  if (!options.from || !options.to) {
+    throw new Error('options from and to are mandatory');
+  }
 }
 
 interface Signal1DByDiaID {
@@ -174,8 +175,9 @@ export async function predict2D(
           predictions,
         );
 
-  if (!xPrediction || !yPrediction)
-    {throw new Error('predictions are not availaible');}
+  if (!xPrediction || !yPrediction) {
+    throw new Error('predictions are not availaible');
+  }
 
   const spectra: { [key: string]: Prediction1D } = {
     x: xPrediction,
@@ -222,7 +224,7 @@ export async function predict2D(
         peak[axis] = signalsByDiaID[axis][diaID].delta;
         signal[axis].delta = signalsByDiaID[axis][diaID].delta;
         signal[axis].diaIDs = [diaID];
-        signal[axis].atoms = signalsByDiaID[axis][diaID].atomIDs;
+        signal[axis].atoms = signalsByDiaID[axis][diaID].atoms;
       }
 
       signal.peaks = [peak];
@@ -251,11 +253,11 @@ export async function predict2D(
 function splitSignals(joinedSignals: NMRSignal2D[]) {
   let signals = [];
   for (const signal of joinedSignals) {
-    for (const xAtom of signal.x.atomIDs || []) {
-      for (const yAtom of signal.y.atomIDs || []) {
+    for (const xAtom of signal.x.atoms || []) {
+      for (const yAtom of signal.y.atoms || []) {
         let newSignal = JSON.parse(JSON.stringify(signal));
-        newSignal.x.atomIDs = [xAtom];
-        newSignal.y.atomIDs = [yAtom];
+        newSignal.x.atoms = [xAtom];
+        newSignal.y.atoms = [yAtom];
         signals.push(newSignal);
       }
     }
@@ -286,7 +288,7 @@ function addSelftCorrelation(
       peak[axis] = signalsByDiaID[axis][diaID].delta;
       signal[axis].delta = signalsByDiaID[axis][diaID].delta;
       signal[axis].diaIDs = [diaID];
-      signal[axis].atoms = signalsByDiaID[axis][diaID].atomIDs;
+      signal[axis].atoms = signalsByDiaID[axis][diaID].atoms;
     }
 
     signal.peaks = [peak];

package/src/prediction/utils/queryByHOSE.ts

@@ -5,7 +5,7 @@ import type { GroupedDiaIDsWithHose } from './getFilteredIDiaIDs';
 export interface Prediction {
   diaIDs: string[];
   delta: number | null;
-  atomIDs: number[];
+  atoms: number[];
   nbAtoms: number;
   level: number | null;
   statistic?: {
@@ -38,7 +38,7 @@ export function queryByHose(
       let atom = {
         diaIDs: [element.oclID],
         delta: res ? res[0]: null,
-        atomIDs: [atomNumber],
+        atoms: [atomNumber],
         nbAtoms: 1,
         level: level,
         statistic: