@zakodium/nmrium-core-plugins 0.1.4 → 0.1.6
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.
- package/README.md +2 -2
- package/dist/nmrium-core-plugins.d.ts +2 -2
- package/dist/nmrium-core-plugins.js +17 -9
- package/package.json +16 -18
package/README.md
CHANGED
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@@ -54,7 +54,7 @@ These features can change at any time to be sold in dedicated plugins.
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## Usage
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```js
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import {
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import { FileCollection } from 'file-collection';
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import init from '@zakodium/nmrium-core-plugins';
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/**
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@@ -62,7 +62,7 @@ import init from '@zakodium/nmrium-core-plugins';
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*/
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const core = init();
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const fileCollection =
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const fileCollection = FileCollection.fromPath('path_to_data');
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// we can read a zip, jdx, jdf, nmredata, json, nmrium file extensions
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const result = await core.read(fileCollection, options);
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@@ -1,5 +1,5 @@
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import type { DataSelectionOption } from '@zakodium/nmrium-core';
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import type { FileCollection } from '
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import type { FileCollection } from 'file-collection';
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import type { Logger } from 'cheminfo-types';
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import { NMRiumCore } from '@zakodium/nmrium-core';
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import type { NmriumData } from '@zakodium/nmrium-core';
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@@ -108,7 +108,7 @@ export declare class MolfileLoaderPlugin implements NMRiumPlugin {
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export declare function nmreDATALoader(core: NMRiumCore): NMRiumPlugin;
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export declare class NMReDATALoaderPlugin implements NMRiumPlugin {
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private
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#private;
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id: string;
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version: number;
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migrations: NMRiumPluginMigration[];
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@@ -1,10 +1,18 @@
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import{NMRiumCore as As}from"@zakodium/nmrium-core";import{Filters1D as Lr,Filters2D as kr}from"nmr-processing";import{getOneIfArray as Ir}from"@zakodium/nmrium-core";function ne(e={},r={},t={}){e===null&&(e={}),typeof e=="string"&&(e={pulseSequence:e});let i=Array.isArray(e.pulseSequence)?e.pulseSequence[0]:e.pulseSequence||"";if(typeof i!="string")return e.dimension?`${e.dimension}d`:"";if(i=i.toLowerCase(),i.includes("zg")||i.includes("single_pulse_dec")||i.includes("udeft"))return"1d";if(i.includes("hsqct")||i.includes("invi")&&(i.includes("ml")||i.includes("di")))return"hsqctocsy";if(i.includes("hsqc")||i.includes("invi"))return"hsqc";if(i.includes("hmbc")||i.includes("inv4")&&i.includes("lp"))return"hmbc";if(i.includes("hmqc"))return"hmqc";if(i.includes("cosy"))return"cosy";if(i.includes("jres"))return"jres";if(i.includes("dosy"))return"dosy";if(i.includes("tocsy")||i.includes("mlev")||i.includes("dipsi"))return"tocsy";if(i.includes("noesy"))return"noesy";if(i.includes("roesy"))return"roesy";if(i.includes("dept"))return"dept";if(i.includes("jmod")||i.includes("apt"))return"aptjmod";if(i.includes("inad"))return"inadequate";if(i.includes("adeq"))return"adequate";let{prefix:n=""}=t,s=(Ir(r[`${n}SPECTYP`])||"").replace(/^<(.*)>$/,"$1").toLowerCase();return s.length>0&&s!=="undefined"?s:e.dimension?`${e.dimension}d`:""}import{getOneIfArray as Ke}from"@zakodium/nmrium-core";var Er=["no","exponential","modifiedGaussian","sine","qsine","trap","user","sinc","qsinc","traf","trafs"];function Tr(e){return e in Qe}function Ie(e,r){let{prefix:t="",index:i=0}=r,n=Ke(e[`${t}WDW`],i),s=Er[n?Number(n):0],o={};if(!Tr(s))return o;let l=Qe[s];if(l){let{kind:a,parameters:c}=l,f={};for(let m in c){let b=c[m],{source:u,processor:y}=b;if(u){let g=Ke(e[`${t}${u}`],i);if(!g)continue;let p=Number(g);f[m]=y?y(p):p}else b.value!==void 0&&(f[m]=b.value)}o[a]={apply:!0,options:f}}return o}var Qe={exponential:{kind:"exponential",parameters:{lineBroadening:{source:"LB"}}},modifiedGaussian:{kind:"gaussian",parameters:{lineBroadening:{source:"LB"},lineBroadeningCenter:{source:"GB"}}},sine:{kind:"sineBell",parameters:{offset:{source:"SSB",processor:e=>1/e},exponent:{value:1}}},qsine:{kind:"sineSquare",parameters:{offset:{source:"SSB",processor:e=>1/e}}},traf:{kind:"traf",parameters:{lineBroadening:{source:"LB"}}}};var et={sineBell:rt({offset:0})},tt={cosy:{...et},hmbc:{...et},hsqc:{sineBell:rt({offset:.5})}},Cr={...tt};function Ee(e="",r=1){let t=Or(e),i={},n=r===1?tt[t||""]:Cr[t||""];return n&&(i=structuredClone(n)),i}function rt(e){return{apply:!0,options:e}}function Or(e){let t=e.toLowerCase().match(/cosy|hsqc|hmbc/);return t?t[0]:null}function nt(e,r={}){let{prefix:t="",experiment:i=ne(e)}=r;return e[`${t}WDW`]?{f2:Ie(e,{...r,index:0}),f1:Ie(e,{...r,index:1})}:{f2:Ee(i,1),f1:Ee(i,2)}}import{Filters1D as wr}from"nmr-processing";var Te=["digitalFilter","backwardLinearPrediction","forwardLinearPrediction","apodization","zeroFilling","fft",["shiftX","phaseCorrection","baselineCorrection"]],j={};for(let e=0;e<Te.length;e++){let r=Te[e];for(let t of Array.isArray(r)?r:[r])j[t]=e}for(let e of Object.values(wr))e.name in j||(j[e.name]=Te.length);import{Filters2D as vr}from"nmr-processing";var Ce=["digitalFilter2D","blpDimension1","flpDimension1","apodizationDimension1","zeroFillingDimension1","fftDimension1","blpDimension2","flpDimension2","nusDimension2","apodizationDimension2","zeroFillingDimension2","fftDimension2","phaseCorrectionTwoDimensions",["shift2DX","shift2DY","symmetrizeCosyLike"]],W={};for(let e=0;e<Ce.length;e++){let r=Ce[e];for(let t of Array.isArray(r)?r:[r])W[t]=e}for(let e of Object.values(vr))e.name in W||(W[e.name]=Ce.length);var qr=new Set(["backwardLinearPrediction","forwardLinearPrediction","digitalFilter2D","phaseCorrectionTwoDimensions","blpDimension1","flpDimension1","apodizationDimension1","apodizationDimension2","zeroFillingDimension1","fftDimension1","blpDimension2","flpDimension2","zeroFillingDimension2","fftDimension2","nusDimension2","symmetrizeCosyLike"]);function Br(e,r){let{filter:t,experimentalFeatures:i=!1}=r,{name:n}=t;({...Lr,...kr})[n]&&(e.some(o=>o.name===n)||(i||!qr.has(n))&&e.push({...t,enabled:!0}))}function it(e,r={}){let{data:t}=e;if(!t)return e;let{autoProcessing:i,experimentalFeatures:n}=r,s=(l,a)=>Br(l,{...a,experimentalFeatures:n}),{spectra:o}=t;for(let l of o){let{data:a,info:c,meta:f,filters:m}=l,{dimension:b,isFid:u}=c;if(u){if(b===1){let y=a.re.length,{tdOff:g,digitalFilter:p}=c;if(p&&p>0&&s(m,{filter:{name:"digitalFilter",value:{digitalFilterValue:p}}}),!i)continue;g&&Math.abs(g)>0&&s(m,{filter:{name:"backwardLinearPrediction",value:{nbInputs:y/2}}}),s(m,{filter:{name:"apodization",value:{exponential:{apply:!0,options:{lineBroadening:1}}}}}),s(m,{filter:{name:"zeroFilling",value:{nbPoints:2*y}}}),s(m,{filter:{name:"fft",value:{}}}),s(m,{filter:{name:"phaseCorrection",value:_r(c)}}),m.sort((d,h)=>j[d.name]-j[h.name])}else if(b===2){if(!i||!n)continue;let y=a.re.z.length,g=a.re.z[0].length,{tdOff:p,experiment:d=""}=c,h=c.spectrumSize;Array.isArray(h)&&h.length>1?(h[0]<=g&&(h[0]=g*2),h[0]<=y&&(h[0]=y*2)):h=[g*2,2*y];let F=d.toLowerCase().includes("cosy");p&&Math.abs(p[0])>0&&s(m,{filter:{name:"blpDimension1",value:{nbInputs:g/2}}});let N=nt(f,{experiment:d});s(m,{filter:{name:"apodizationDimension1",value:N.f2}}),s(m,{filter:{name:"zeroFillingDimension1",value:{nbPoints:h[0]}}}),s(m,{filter:{name:"fftDimension1",value:{}}}),f&&"nuslist"in f&&s(m,{filter:{name:"nusDimension2",value:{}}}),s(m,{filter:{name:"apodizationDimension2",value:N.f1}}),s(m,{filter:{name:"zeroFillingDimension2",value:{nbPoints:h[F?0:1]}}}),F?s(m,{filter:{name:"symmetrizeCosyLike",value:{}}}):s(m,{filter:{name:"phaseCorrectionTwoDimensions",value:{}}}),s(m,{filter:{name:"fftDimension2",value:{}}}),m.sort((M,S)=>W[M.name]-W[S.name])}}}}function _r(e){let{phc0:r=0,phc1:t=0}=e;return st([r,t])?{}:{ph0:r,ph1:t}}function st(e){return Array.isArray(e)?e.every(r=>!r&&r===0):st([e])}var ie=class{id="@zakodium/nmrium-core-plugins#AutoPostProcessingPlugin";version=1;migrations=[];onReadProcess;constructor(){this.onReadProcess={onProcessing:this.onPostProcessing.bind(this)}}onPostProcessing(r,t){it(r,t)}};function Oe(){return new ie}import{fileCollectionFromZip as to}from"filelist-utils";import{convert as Gr}from"jcampconverter";function we(e,r="utf8"){return new TextDecoder(r).decode(e)}var Ur=new TextEncoder;function ot(e){return Ur.encode(e)}var $r=1024*8,zr=(()=>{let e=new Uint8Array(4),r=new Uint32Array(e.buffer);return!((r[0]=1)&e[0])})(),ve={int8:globalThis.Int8Array,uint8:globalThis.Uint8Array,int16:globalThis.Int16Array,uint16:globalThis.Uint16Array,int32:globalThis.Int32Array,uint32:globalThis.Uint32Array,uint64:globalThis.BigUint64Array,int64:globalThis.BigInt64Array,float32:globalThis.Float32Array,float64:globalThis.Float64Array},v=class e{buffer;byteLength;byteOffset;length;offset;lastWrittenByte;littleEndian;_data;_mark;_marks;constructor(r=$r,t={}){let i=!1;typeof r=="number"?r=new ArrayBuffer(r):(i=!0,this.lastWrittenByte=r.byteLength);let n=t.offset?t.offset>>>0:0,s=r.byteLength-n,o=n;(ArrayBuffer.isView(r)||r instanceof e)&&(r.byteLength!==r.buffer.byteLength&&(o=r.byteOffset+n),r=r.buffer),i?this.lastWrittenByte=s:this.lastWrittenByte=0,this.buffer=r,this.length=s,this.byteLength=s,this.byteOffset=o,this.offset=0,this.littleEndian=!0,this._data=new DataView(this.buffer,o,s),this._mark=0,this._marks=[]}available(r=1){return this.offset+r<=this.length}isLittleEndian(){return this.littleEndian}setLittleEndian(){return this.littleEndian=!0,this}isBigEndian(){return!this.littleEndian}setBigEndian(){return this.littleEndian=!1,this}skip(r=1){return this.offset+=r,this}back(r=1){return this.offset-=r,this}seek(r){return this.offset=r,this}mark(){return this._mark=this.offset,this}reset(){return this.offset=this._mark,this}pushMark(){return this._marks.push(this.offset),this}popMark(){let r=this._marks.pop();if(r===void 0)throw new Error("Mark stack empty");return this.seek(r),this}rewind(){return this.offset=0,this}ensureAvailable(r=1){if(!this.available(r)){let i=(this.offset+r)*2,n=new Uint8Array(i);n.set(new Uint8Array(this.buffer)),this.buffer=n.buffer,this.length=i,this.byteLength=i,this._data=new DataView(this.buffer)}return this}readBoolean(){return this.readUint8()!==0}readInt8(){return this._data.getInt8(this.offset++)}readUint8(){return this._data.getUint8(this.offset++)}readByte(){return this.readUint8()}readBytes(r=1){return this.readArray(r,"uint8")}readArray(r,t){let i=ve[t].BYTES_PER_ELEMENT*r,n=this.byteOffset+this.offset,s=this.buffer.slice(n,n+i);if(this.littleEndian===zr&&t!=="uint8"&&t!=="int8"){let l=new Uint8Array(this.buffer.slice(n,n+i));l.reverse();let a=new ve[t](l.buffer);return this.offset+=i,a.reverse(),a}let o=new ve[t](s);return this.offset+=i,o}readInt16(){let r=this._data.getInt16(this.offset,this.littleEndian);return this.offset+=2,r}readUint16(){let r=this._data.getUint16(this.offset,this.littleEndian);return this.offset+=2,r}readInt32(){let r=this._data.getInt32(this.offset,this.littleEndian);return this.offset+=4,r}readUint32(){let r=this._data.getUint32(this.offset,this.littleEndian);return this.offset+=4,r}readFloat32(){let r=this._data.getFloat32(this.offset,this.littleEndian);return this.offset+=4,r}readFloat64(){let r=this._data.getFloat64(this.offset,this.littleEndian);return this.offset+=8,r}readBigInt64(){let r=this._data.getBigInt64(this.offset,this.littleEndian);return this.offset+=8,r}readBigUint64(){let r=this._data.getBigUint64(this.offset,this.littleEndian);return this.offset+=8,r}readChar(){return String.fromCharCode(this.readInt8())}readChars(r=1){let t="";for(let i=0;i<r;i++)t+=this.readChar();return t}readUtf8(r=1){return we(this.readBytes(r))}decodeText(r=1,t="utf8"){return we(this.readBytes(r),t)}writeBoolean(r){return this.writeUint8(r?255:0),this}writeInt8(r){return this.ensureAvailable(1),this._data.setInt8(this.offset++,r),this._updateLastWrittenByte(),this}writeUint8(r){return this.ensureAvailable(1),this._data.setUint8(this.offset++,r),this._updateLastWrittenByte(),this}writeByte(r){return this.writeUint8(r)}writeBytes(r){this.ensureAvailable(r.length);for(let t=0;t<r.length;t++)this._data.setUint8(this.offset++,r[t]);return this._updateLastWrittenByte(),this}writeInt16(r){return this.ensureAvailable(2),this._data.setInt16(this.offset,r,this.littleEndian),this.offset+=2,this._updateLastWrittenByte(),this}writeUint16(r){return this.ensureAvailable(2),this._data.setUint16(this.offset,r,this.littleEndian),this.offset+=2,this._updateLastWrittenByte(),this}writeInt32(r){return this.ensureAvailable(4),this._data.setInt32(this.offset,r,this.littleEndian),this.offset+=4,this._updateLastWrittenByte(),this}writeUint32(r){return this.ensureAvailable(4),this._data.setUint32(this.offset,r,this.littleEndian),this.offset+=4,this._updateLastWrittenByte(),this}writeFloat32(r){return this.ensureAvailable(4),this._data.setFloat32(this.offset,r,this.littleEndian),this.offset+=4,this._updateLastWrittenByte(),this}writeFloat64(r){return this.ensureAvailable(8),this._data.setFloat64(this.offset,r,this.littleEndian),this.offset+=8,this._updateLastWrittenByte(),this}writeBigInt64(r){return this.ensureAvailable(8),this._data.setBigInt64(this.offset,r,this.littleEndian),this.offset+=8,this._updateLastWrittenByte(),this}writeBigUint64(r){return this.ensureAvailable(8),this._data.setBigUint64(this.offset,r,this.littleEndian),this.offset+=8,this._updateLastWrittenByte(),this}writeChar(r){return this.writeUint8(r.charCodeAt(0))}writeChars(r){for(let t=0;t<r.length;t++)this.writeUint8(r.charCodeAt(t));return this}writeUtf8(r){return this.writeBytes(ot(r))}toArray(){return new Uint8Array(this.buffer,this.byteOffset,this.lastWrittenByte)}getWrittenByteLength(){return this.lastWrittenByte-this.byteOffset}_updateLastWrittenByte(){this.offset>this.lastWrittenByte&&(this.lastWrittenByte=this.offset)}};import{createStepArray as Kr,xMinMaxValues as Qr}from"ml-spectra-processing";import{isAnyArray as on}from"is-any-array";import{matrixCreateEmpty as an,xSequentialFillFromStep as ln}from"ml-spectra-processing";var jr=Object.defineProperty,ut=(e,r)=>{for(var t in r)jr(e,t,{get:r[t],enumerable:!0})},at=["acqus","acqu2s"],se=["procs","proc2s"];function Wr(e){return e.is1D?Xr(e):e.is2D?Vr(e):{checked:!1,message:"Multi-dimensional n > 2 is not supported"}}function Xr(e){let r=e.isFID?["acqus"]:["acqus","procs"],t=r.every(i=>e[i]);return{checked:t,message:t?"":`File: ${e[e.isFID?"fid":"1r"]?.relativePath} is ignored, files: ${r.join(",")} are required.`}}function Vr(e){let r=e.isFID?at:at.concat(se),t=r.every(i=>e[i]);return t&&e.isFID&&se.some(i=>e[i])&&!se.every(i=>e[i])&&(t=!1,r.push(...se)),{checked:t,message:t?"":`File: ${e.name} is ignored, files: ${r.join(",")} are required.`}}function pt(e,r={}){let{logger:t,processingNumbers:i,experimentNumbers:n,dataSelection:s="both",keep1D:o=!0,keep2D:l=!0,onlyFirstProcessedData:a=!0}=r,c={},f=e.files.map(u=>u.relativePath);for(let u of e){let y,g,p,d,h=u.relativePath.split("/"),F=h.indexOf("pdata");if(F!==-1)y=Number(h[F+1]),g=Number(h[F-1]),d=h.slice(0,-3).join("/");else if(Yr(u,f)){let N=h.indexOf(u.name);g=Number(h[N-1]),d=h.slice(0,-1).join("/")}else continue;if(Number.isNaN(g)&&(g=void 0),Number.isNaN(y)&&(y=void 0),!(n&&!n.includes(g))){if(c[d]||(c[d]={name:d,expno:g,processedData:{},fileCollectionItems:[]}),p=c[d],u.name==="vdlist"&&(p.vdlist=u),u.name==="difflist"&&(p.difflist=u),y){p.processedData[y]||(p.processedData[y]={fileCollectionItems:[],name:d,expno:g,procno:y});let N=p.processedData[y];N.fileCollectionItems.push(u),u.name.match(/^(1r|1i|2rr|2ir|2ii|2ri|procs|proc2s|title|integrals.txt)$/)&&(N[u.name]=u),u.name==="2rr"&&(N.is2D=!0,N.isFT=!0),u.name==="1r"&&(N.is1D=!0,N.isFT=!0)}else p.fileCollectionItems.push(u),u.name.match(/^(ser|fid|acqus|acqu2s|nuslist)$/)&&(p[u.name]=u),u.name==="ser"&&(p.is2D=!0,p.isFID=!0),u.name==="fid"&&(p.is1D=!0,p.isFID=!0);u.name==="QuantFactorSample.xml"&&(p.quantFactorSample=u)}}if(i)for(let u in c){let y=c[u].processedData,g={};for(let p in y)i.includes(Number.parseInt(p,10))&&(g[p]=y[p]);c[u].processedData=g}else if(a)for(let u in c){let y=c[u].processedData,g=Object.keys(y).sort((p,d)=>Number(p)-Number(d))[0];g!==void 0&&(c[u].processedData={firstProcessedNumber:y[g]})}let m=Hr(t),b=[];for(let u in c){let y=c[u],{processedData:g,...p}=y;if(m(y,s)){let h=Object.keys(g);if(h.length>0){let 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0&&(Array.isArray(n)?e[t]=n.slice():e[t]=[n])}var q={};Nt(q,{ECHO_ANTIECHO:()=>qi,QF:()=>Ci,QSEC:()=>wi,STATES:()=>ki,STATES_TPPI:()=>Li,TTPI:()=>vi});var Ci=1,wi=2,vi=3,ki=4,Li=5,qi=6;import{formatSpectra as Gi}from"@zakodium/nmrium-core";function me(e){let t=[];for(let n of e){if(!n)continue;let{groups:{value:i,unit:r}={}}=n.trim().match(/[$$]*\s*(?<value>[\d.]+)\s*(?<unit>[a-zA-Z]+)/)||{};t.push(_i(i,r))}return t}function _i(e,t){switch(t.toLowerCase()){case"s":return Number.parseFloat(e);case"ms":return Number.parseFloat(e)/1e3;case"m":case"min":return Number.parseFloat(e)*60;default:return Number.NaN}}import{isAnyArray as Jt}from"is-any-array";function _(e){if(ji(e))return Bi(e)?e.map(zt):zt(e);if(typeof e=="object"&&e!==null){let t={};for(let n in e)t[n]=_(e[n]);return t}return e}function ji(e){return Jt(e)}function zt(e){return Float64Array.from(e)}function Bi(e){return Jt(e[0])}import{getOneIfArray as K}from"@zakodium/nmrium-core";import{getGyromagneticRatio as 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Wt={10:{2:44.75,3:33.5,4:66.625,6:59.08333333333333,8:68.5625,12:60.375,16:69.53125,24:61.02083333333333,32:70.015625,48:61.34375,64:70.2578125,96:61.50520833333333,128:70.37890625,192:61.5859375,256:70.439453125,384:61.62630208333333,512:70.4697265625,768:61.646484375,1024:70.48486328125,1536:61.65657552083333,2048:70.492431640625},11:{2:46,3:36.5,4:48,6:50.16666666666667,8:53.25,12:69.5,16:72.25,24:70.16666666666667,32:72.75,48:70.5,64:73,96:70.66666666666667,128:72.5,192:71.33333333333333,256:72.25,384:71.66666666666667,512:72.125,768:71.83333333333333,1024:72.0625,1536:71.91666666666667,2048:72.03125},12:{2:46,3:36.5,4:48,6:50.16666666666667,8:53.25,12:69.5,16:71.625,24:70.16666666666667,32:72.125,48:70.5,64:72.375,96:70.66666666666666,128:72.5,192:71.333333333,256:72.25,384:71.66666666666667,512:72.125,768:71.83333333333333,1024:72.0625,1536:71.91666666666667,2048:72.03125},13:{2:2.75,3:2.833333333333333,4:2.875,6:2.916666666666667,8:2.9375,12:2.958333333333333,16:2.96875,24:2.979166666666667,32:2.984375,48:2.989583333333333,64:2.9921875,96:2.994791666666667}};var Ui=new Map([[String(J.QSIM),"notPhaseSensitive"],["notphasesensitive","notPhaseSensitive"],[String(J.QSEQ),"QSEQ"],["qseq","QSEQ"],[String(q.TTPI),"TPPI"],["tppi","TPPI"],[String(q.STATES),"States"],["states","States"],[String(q.STATES_TPPI),"States-TPPI"],["tppi-states","States-TPPI"],[String(q.ECHO_ANTIECHO),"Echo-antiecho"],["echo-antiecho","Echo-antiecho"]]);function Xt(e){let t=String(e).toLowerCase().replaceAll(" ","");return Ui.get(t)}import{normalizeNucleus as $i}from"nmr-processing";function j(e,t=","){if(e&&typeof e=="string")return e.split(t)}function fe(e,t,n){let i=[];if(e[`${n}AXNUC`]&&(i=e[`${n}AXNUC`],Array.isArray(i)||(i=[i]),i=w(i)),i.length===0&&e[`${n}NUC1`]&&(i=e[`${n}NUC1`],Array.isArray(i)||(i=[i]),i=w(i)),i.length===0&&e[".NUCLEUS"]){let r=j(e[".NUCLEUS"]);if(e[`${n}SYMBOL`]){let o=e[`${n}SYMBOL`].split(","),s=o.findIndex(l=>l.includes("2")),a=o.findIndex(l=>l.includes("1"));s!==-1&&a!==-1&&r?i=w([r[s],r[a]]):i=w(r).reverse()}else i=w(r)}return i.length===0&&e[".OBSERVENUCLEUS"]&&(i=w([e[".OBSERVENUCLEUS"]])),i.length===0&&t.experiment&&(i=w(Ht(t.experiment[0]))),zi(e)&&(i=[e["2D_X_NUCLEUS"].replaceAll(/[^A-Za-z0-9]/g,""),e["2D_Y_NUCLEUS"].replaceAll(/[^A-Za-z0-9]/g,"")]),t.experiment&&(t.experiment[0].match("jres")||t.experiment[0].match("dosy"))&&(i=Ht(t.experiment[0])),i.map($i)}function zi(e){return e["2D_X_NUCLEUS"]&&!e["2D_X_NUCLEUS"].includes("off")&&e["2D_Y_NUCLEUS"]&&!e["2D_Y_NUCLEUS"].includes("off")}function Ht(e){return typeof e!="string"?[]:(e=e.toLowerCase(),e.includes("jres")?["1H","Hz"]:e.includes("dosy")?["1H","D"]:e.includes("hmbc")||e.includes("hsqc")?["1H","13C"]:e.includes("cosy")||e.includes("tocsy")?["1H","1H"]:[])}function w(e){if(!e)return[];let t=e.map(i=>String(i).replaceAll(/[^A-Za-z0-9]/g,"").replace("NA","").replace("off","")),n=0;for(let i of t)i||n++;return n===0?t:[]}function S(e,t,n,i=!1){n===void 0||t in e&&!i||(Array.isArray(n)?e[t]=n.map(Gt):e[t]=[Gt(n)])}function Gt(e){return typeof e=="string"&&(e.startsWith("<")&&e.endsWith(">")&&(e=e.slice(1,-1)),e=e.replace(/\$.*/,"").trim()),e}function ge(e,t={}){let{prefix:n="",logger:i}=t,r={dimension:0,nucleus:[],isFid:!1,isFt:!1},o=JSON.stringify(e),s=/\r\n/.exec(o)?`\r
|
|
4
4
|
`:`
|
|
5
|
-
`,{JCAMPDX:
|
|
6
|
-
`}=
|
|
7
|
-
because it didn't match the import filters`);continue}o.push(f)}let l=[],a=o.some(It),c=o.some(Rt);for(let f of o){if(s!=="both"&&f.dataType!=="LINK"){if(It(f)&&(s==="ft"||s==="preferFT"&&c)){i?.warn(`Skipping raw data ${t?`in ${t}`:"in the JCAMP-DX"} because it didn't match the import filters`);continue}if(Rt(f)&&(s==="fid"||s==="preferFID"&&a)){i?.warn(`Skipping FFT data ${t?`in ${t}`:"in the JCAMP-DX"} because it didn't match the import filters`);continue}}l.push(f)}return l}function Rt(e){return e.dataType?.toUpperCase().includes("SPECTRUM")&&e.dataClass&&!e.dataClass.toUpperCase().includes("PEAK")}function It(e){return e.dataType?.toUpperCase().includes("FID")}function Tt(e,r={}){let{logger:t,name:i=""}=r;for(let n of e){if(n.dataType==="LINK"&&Tt(n.children,r))return!0;let{dataType:s=""}=n,o=s.toLowerCase();if(o.length>0){if(o.includes("spectrum")&&!o.includes("nmr"))return t?.warn(`File ${i} was ignored because it is a 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li}from"ml-spectra-processing";import{xyAutoRangesPicking as mi}from"nmr-processing";function H(e){return e.slice(0,Math.max(0,e.lastIndexOf(".")))}function G(e){e.sort((r,t)=>r.from-t.from);for(let r=0;r<e.length-1;r++)e[r].to>e[r+1].from&&(e[r].to=Math.max(e[r+1].to,e[r].to),e[r].signals=e[r].signals.concat(e[r+1].signals),e[r].integration+=e[r+1].integration,e.splice(r+1,1),r--);return e}import{splitPatterns as ri}from"nmr-processing";import{xMaxValue as Kn}from"ml-spectra-processing";function te(e){return e.trim().slice(1,-1).split(/,\s*/).map(r=>r.trim())}var Qn={I:"id",X:"from",Y:"to",Hs:"delta",An:"integration",H:"nbAtoms",C:"multiplicity",N:"assignment","(J)":"js"},Lt=["I","X","Y","Hs","An","H","C","N","(J)"];function kt(e){let r={headersFromParenthesis:[],headersFromComments:[],comments:[],data:[],multiplets:[]},t=e.split(/\r?\n/).filter(i=>i.trim()!=="");if(t.length===0)return r;if(t[0].startsWith("(")&&!t[0].match(/\d/)){let i=t.shift();r.headersFromParenthesis=te(i)}return 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D=K(e[`${n}DATE`]),P=Number.parseInt(D,10)*1e3;Number.isNaN(P)?Ke(r,Date.parse(D)):Ke(r,P)}r.solvent||S(r,"solvent",K(e[`${n}SOLVENT`]))}!("baseFrequency"in r)&&"originFrequency"in r&&S(r,"baseFrequency",r.originFrequency);let g=r.dimension<2,h="dataClass"in r&&r.dataClass[0].toUpperCase()==="NTUPLES",p=["LAST","FIRST","VARDIM","SYMBOL"].every(m=>`${n}${m}`in e);if(g&&(h||p)&&(S(r,"last",j(e[`${n}LAST`])),S(r,"first",j(e[`${n}FIRST`])),S(r,"varDim",j(e[`${n}VARDIM`])),S(r,"symbols",j(e[`${n}SYMBOL`])),r.symbols&&Array.isArray(r.symbols))){r.symbols.includes("R")&&r.symbols.includes("I")&&(r.isComplex=!0);let m=r.symbols.findIndex(y=>y.toLowerCase()==="x");if(E(r,"firstX",r.first[m]),E(r,"lastX",r.last[m]),E(r,"numberOfPoints",r.varDim[m]),!("spectralWidth"in r)){let{lastX:y,numberOfPoints:F,firstX:x}=r;S(r,"spectralWidth",r.isFid?F/(2*y):Math.abs(y-x)/r.originFrequency)}}if(`${n}REVERSE`in e){let m=e[`${n}REVERSE`];r.reverse=(Array.isArray(m)?m:[m]).map(y=>typeof y=="string"?y.includes("yes"):y)}let b=e[`${n}REFERENCE_POINT`];if(!("frequencyOffset"in r)&&b&&u(["spectralWidth","baseFrequency"])){let m=typeof b=="number"?b:e[`${n}REFERENCE_POINT`].match(/(?<reference>[+-]?\d+(?:\.\d+)?)\s*.*/),y;if(typeof b=="number"?y=b:(b.match(/(?<reference>[+-]?\d+(?:\.\d+)?)\s*.*/),y=Number(m?.groups?.reference)),!Number.isNaN(y)){let{spectralWidth:F,baseFrequency:x}=r;S(r,"frequencyOffset",.5*F*x-y)}}if(!("frequencyOffset"in r)&&u(["baseFrequency","originFrequency"])){let{baseFrequency:m,originFrequency:y}=r,F=m.map((x,N)=>(y[N]-x)*1e6);S(r,"frequencyOffset",F)}for(let m in r)r[m]&&r[m].length===1&&(r[m]=r[m][0]);return!r.frequencyOffset&&".SHIFTREFERENCE"in e&&Vi(e,r),Array.isArray(r.nucleus)||(r.nucleus=[r.nucleus]),r}function E(e,t,n){n!==void 0&&S(e,t,de(n))}function Ke(e,t){if(!Number.isNaN(t)){e.epoch=t;let n=new Date(t);e.date=n.toUTCString(),e.localeDate=n.toLocaleString()}}function Vi(e,t){let n=e[".SHIFTREFERENCE"],i=n.trim().startsWith("(")?/\((?<data>[^)]+)\)/:/(?<data>[^)]+)/,r=n.match(i);if(r.groups.data){let o=r.groups.data.split(",");if(o.length<4)return;let s=Number.parseInt(t.numberOfPoints,10),{spectralWidth:a,baseFrequency:l}=t,c=Number.parseInt(o[2],10),u=Number.parseFloat(o[3]),f;if(t.isFid){if(["baseFrequency","numberOfPoints","spectralWidth"].some(d=>!(d in t)))return;f=u+(s*.5-c)*a/s}else{let d=Number.parseFloat(t.firstX),g=Number.parseFloat(t.lastX),h=(g+d)/2,p=(g-d)/(s+1),b=p<0?d:g+(c-1)*p;f=(h-b)/l+u}f!==void 0&&!Number.isNaN(f)&&(t.frequencyOffset=f*l)}}function de(e){if(Yt(e)){let t=[];for(let n of e)t.push(typeof n=="string"?Number.parseFloat(n):n);return t}return typeof e=="string"?Number.parseFloat(e):e}function Xi(e,t,n={}){let{prefix:i="",separator:r=`
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`}=n;S(e,"spectralWidth",t[`${i}SweepWidth`]/e.originFrequency[0]);let o=t[`${i}.PULSESEQUENCE`].split(r),s=[];t[".OBSERVENUCLEUS"]&&s.push(t[".OBSERVENUCLEUS"]),t.INDIRECTNUCLEUS&&s.push(t.INDIRECTNUCLEUS),e.nucleus=w(s),e.pulseSequence=o[0];let a=o.slice(2,-1);if(s.length>1)if(s[0]===s[1])e.spectralWidth.push(e.spectralWidth[0]);else{let l=JSON.stringify(a).match(/\$\$SW1=\s*(?<sw>[+-]?(?:[0-9]*[.])?[0-9]+)/);if(l?.groups){let{originFrequency:c}=e,u=Number.parseFloat(l.groups.sw);e.spectralWidth.push(u/c[1])}}return e}function Hi(e,t){let{T1NUCLEUS:n,T2NUCLEUS:i,PAGE:r}=t;e.pulseSequence=t.EXPERIMENT||t[".PULSESEQUENCE"];let o=[],{dimension:s,isComplex:a}=e;if(s===2&&e.pulseSequence==="T1"){let u=a?2:1;for(let f=0;f<r.length;f+=u){let d=r[f].replace(/T1=/,"");o.push(Number(d))}t.vdlistValues=o}e.nucleus=s>1?[i,n]:i;let{phc0:l,phc1:c}=e;if(l&&c){let u=pe({phc0:l,phc1:c});e={...e,...u}}}var Yi={keepRecordsRegExp:/.*/,keepFiles:!0};async function ye(e,t={}){let n={spectra:[],molecules:[]},{converter:i={},selector:r={},logger:o}=t,s=We(e,{logger:o,...Zi(r)}),a=[];for(let c of s)a.push(Ye(c,{...Yi,...i}).then(u=>Ki(u,t)));let l=await Promise.allSettled(a);for(let c=0;c<l.length;c++){let u=l[c];if(u.status==="fulfilled"){let f=pe(u.value.info);n.spectra.push({...u.value,info:{...u.value.info,...f}})}else if(u.reason){let f=s[c].name;o?.warn(`Bruker data: ${f}, fails with: ${u.reason}`);continue}}return o&&o[n.spectra.length>0?"info":"debug"](`Loaded ${n.spectra.length} spectra from Bruker files`),Gi(n)}function Ki(e,t={}){let{keepSource:n=!1,logger:i}=t,r={...e.info,...e.meta},o=ge(r,{logger:i}),s={},{isFid:a}=o;if(Qi(e)){let g=e.minMax;for(let h in g){let p=g[h];p&&(p.z=_(p.z))}s.components=e.minMax}else o.dimension===1&&(s.components=e.spectra);let{source:l}=e,{expno:c,name:u,files:f}=l;r.vdlist&&(r.vdlistValues=me(r.vdlist));let d={dependentVariables:[s],meta:r,info:{...o,experimentNumber:c,name:u}};return f&&n&&(d.sourceSelector={files:f.map(g=>g.relativePath)}),eo(d,e),d}function Zi(e){let{general:t={},bruker:n={}}=e,{processingNumbers:i,experimentNumbers:r,...o}=n;return{...t,...o,processingNumbers:Kt(i),experimentNumbers:Kt(r)}}function Kt(e){if(e)return e.split(/[^\d]+/).filter(Boolean).map(t=>Number.parseInt(t,10))}function Qi(e){let{info:t}=e;return t.twoD}function eo(e,t){if(!("integrals"in t))return;let{integrals:n=[]}=t;e.integrals={values:n.map(i=>{let{from:r,to:o,integration:s}=i;return{from:r,to:o,integral:s,kind:"signal"}})}}var he=class{id="@zakodium/nmrium-core-plugins#BrukerLoaderPlugin";version=1;migrations=[];onReadProcess;constructor(){this.onReadProcess={onFiles:this.onReadProcessFiles}}onReadProcessFiles=(t,n)=>{let{sourceSelector:i,converter:r,keepSource:o,logger:s}=n??{};return ye(t,{converter:r?.bruker,selector:i,keepSource:o,logger:s})}};function Ze(){return new he}import{formatSpectra as ko}from"@zakodium/nmrium-core";import{createTree as Lo}from"jcampconverter";function Zt(e,t,n={}){let{selector:i={},keepSource:r=!1}=n;if(!r)return e;for(let o=0;o<e.spectra.length;o++){let s=e.spectra[o];s.sourceSelector={files:[t.relativePath],jcamp:{index:o,...i}}}return e}import{convert as to}from"jcampconverter";function Qe(e,t,n){let{dataType:i,children:r}=e,o=i==="LINK"&&r?r:[e];for(let s of o){if(s.dataType==="LINK"){Qe(s,t,n);continue}let a=to(s.jcamp,n);t.push(...a.flatten)}}function tn(e,t={}){let n=[],i=nn(e,t);for(let s of i?e:[])s.dataType==="LINK"?s.children=et(s.children,t):s=et([s],t)[0],n.push(s);let{name:r,logger:o}=t;return e.length===0&&o?.warn(`There is no data ${r?`in ${r}`:"in the JCAMP-DX"}`),n}function et(e=[],t={}){let{name:n,logger:i,tree:r=[],dataSelection:o="both"}=t,s=[];for(let u of e){let{dataType:f,dataClass:d}=u;if(f==="LINK")u.children=et(u.children,t);else if(r.some(g=>{let{dataClass:h=d,dataType:p=f}=g;return d===h&&f===p})){i?.warn(`Skipping ${d} and ${f} ${n?`in ${n}`:"in the JCAMP-DX"},
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+
because it didn't match the import filters`);continue}s.push(u)}let a=[],l=s.some(en),c=s.some(Qt);for(let u of s){if(o!=="both"&&u.dataType!=="LINK"){if(en(u)&&(o==="ft"||o==="preferFT"&&c)){i?.warn(`Skipping raw data ${n?`in ${n}`:"in the JCAMP-DX"} because it didn't match the import filters`);continue}if(Qt(u)&&(o==="fid"||o==="preferFID"&&l)){i?.warn(`Skipping FFT data ${n?`in ${n}`:"in the JCAMP-DX"} because it didn't match the import filters`);continue}}a.push(u)}return a}function Qt(e){return e.dataType?.toUpperCase().includes("SPECTRUM")&&e.dataClass&&!e.dataClass.toUpperCase().includes("PEAK")}function en(e){return e.dataType?.toUpperCase().includes("FID")}function nn(e,t={}){let{logger:n,name:i=""}=t;for(let r of e){if(r.dataType==="LINK"&&nn(r.children,t))return!0;let{dataType:o=""}=r,s=o.toLowerCase();if(s.length>0){if(s.includes("spectrum")&&!s.includes("nmr"))return n?.warn(`File ${i} was ignored because it is a ${o}`),!1;if(s.includes("nmr"))return!0}}return!1}import{generateID as sn}from"@zakodium/nmrium-core";import{parseJcampCS as co}from"jcampconverter";import*as lo from"openchemlib";import{isMolfileNotEmpty as no}from"nmr-processing";import{Molecule as ro}from"openchemlib";async function rn(e,t={}){let n=await e.text(),i=V(n),r={molecules:i,spectra:[]};return i.length===0&&t.logger?.debug(`${e.name} is an empty molfile`),r}function V(e){let t=[];if(!no(e))return[];let i=ro.fromMolfile(e).toMolfile();return t.push({molfile:i}),t}import{isMolfileNotEmpty as oo}from"nmr-processing";import*as so from"openchemlib";import{getDiastereotopicAtomIDsFromMolfile as ao}from"openchemlib-utils";var io=new Set(["ndnmrspectrum","ndnmrfid","nmrspectrum","nmrfid"]);function be(e){let{dataType:t="",dataClass:n=""}=e,i=t.replaceAll(/\s/g,"").toLowerCase(),r=n.replaceAll(/\s/g,"").toLowerCase();return io.has(i)&&r!=="peaktable"}function on(e,t,n={}){let{spectra:i,info:r,meta:o}=e,s=i[0].data,a=[],l={x:"delta",y:"intensity",w:"width",m:"multiplicity",a:"atom"},{logger:c,name:u,spectraData:f}=n,{CROSSREFERENCE:d}=r,g=typeof d!="string"?d:d.split(/\r?\n/).map(D=>D.trim()).filter(Boolean),h=g.find(D=>D?.toLowerCase().includes("structure"));if(h===void 0)return c&&c.warn(`There is not a structure reference for ${u} file, assignment object could not be completed`),null;let p=Number.parseInt(h?.toLowerCase().replace(/_/,"").replace(/structure:\s*blockid\s*=\s*(?<blockId>.*)/,"$<blockId>"),10);if(Number.isNaN(p)||p<1)return c&&c.warn(`Structure block_id not found for ${u} file, assignment object could not be completed`),null;let m=f?.molecules?.find(D=>D.blockId===p)?.molfile??"";if(m===""){let D=t.find(A=>A.info.BLOCKID===p),{MOLFILE:P=""}=D?.meta||{};m=P}if(!oo(m))return c&&c.warn(`Empty molfile for ${u} file with structure block_id = ${p}, assignment object could not be completed`),null;let y=ao(so,m),F=fe({...r,...o},{},"");for(let D=0;D<s.x.length;D++){let P={};for(let A in s){let I=s[A][D];typeof I=="string"&&I.startsWith("<")&&I.endsWith(">")&&(I=I.slice(1,-1)),P[l[A]]=I}if("atom"in P){let A=y.map[P.atom-1];F.includes("1H")?A.nbHydrogens>0?(P.diaIDs=A.hydrogenOCLIDs,P.nbHydrogens=A.nbHydrogens):(P.diaIDs=[A.oclID],P.nbHydrogens=A.nbHydrogens):(P.diaIDs=[A.oclID],P.nbHydrogens=1)}a.push(P)}let x={};for(let D of a){let{delta:P,diaIDs:A}=D,I=`${P}_${A.join("_")}`;if(x[I])x[I].atoms.push(D.atom);else{let{atom:Dt,..._e}=D;x[I]={..._e,atoms:[D.atom]}}}let N=[];for(let D of g)D.toLowerCase().includes("spectrum")&&N.push(Number(D.toLowerCase().replace(/_/,"").replace(/.*:\s*blockid=(?<blockId>.*)/,"$<blockId>")));if(N.length===0){for(let D of t)if(be(D)){let{BLOCKID:P}=D.info;N.push(Number(P))}N.length>1&&(N=[],c&&c.warn(`There is not a spectral cross-reference for the peak assignment in the ${u} file`))}return{moleculeBlockID:p,spectraBlockIDs:N,assignments:Object.values(x),molecule:y.molecule}}function an(e,t,n,i){for(let r of e){let{meta:o,dataClass:s="",dataType:a="",info:l}=r,c=Number.parseInt(String(l.BLOCKID),10);o.MOLFILE?fo(String(o.MOLFILE),t,c):r.jcampCS&&po(r,t,c),mo(s,a)&&uo(t,r,e,i),be(r)&&n.push(r)}}function mo(e,t){return e?.toLowerCase().includes("assignments")&&t?.toLowerCase().includes("assignments")}function uo(e,t,n,i){let r=on(t,n,{spectraData:e,logger:i.logger,name:i.name});if(e.assignmentsByBlocks||(e.assignmentsByBlocks={}),r){let{spectraBlockIDs:o}=r;for(let s of o)e.assignmentsByBlocks[s]=r}}function po(e,t,n){t.molecules||(t.molecules=[]);let i=co(e,{OCL:lo}),r=V(i?.molfile||"");r.length>0&&t.molecules.push({id:sn(),blockId:n,...r[0]})}function fo(e,t,n){t.molecules||(t.molecules=[]);let i=V(String(e));t.molecules.push({id:sn(),blockId:n,...i[0]})}import{generateID as Dn}from"@zakodium/nmrium-core";import{matrixMinMaxZ as Fn,reimPhaseCorrection as Ao}from"ml-spectra-processing";import{xyAutoRangesPicking as Mo}from"nmr-processing";function X(e){return e.slice(0,Math.max(0,e.lastIndexOf(".")))}function H(e){e.sort((t,n)=>t.from-n.from);for(let t=0;t<e.length-1;t++)e[t].to>e[t+1].from&&(e[t].to=Math.max(e[t+1].to,e[t].to),e[t].signals=e[t].signals.concat(e[t+1].signals),e[t].integration+=e[t+1].integration,e.splice(t+1,1),t--);return e}import{splitPatterns as Fo}from"nmr-processing";import{xMaxValue as go}from"ml-spectra-processing";function Z(e){return e.trim().slice(1,-1).split(/,\s*/).map(t=>t.trim())}var yo={I:"id",X:"from",Y:"to",Hs:"delta",An:"integration",H:"nbAtoms",C:"multiplicity",N:"assignment","(J)":"js"},cn=["I","X","Y","Hs","An","H","C","N","(J)"];function ln(e){let t={headersFromParenthesis:[],headersFromComments:[],comments:[],data:[],multiplets:[]},n=e.split(/\r?\n/).filter(i=>i.trim()!=="");if(n.length===0)return t;if(n[0].startsWith("(")&&!n[0].match(/\d/)){let i=n.shift();t.headersFromParenthesis=Z(i)}return t.comments=n.filter(i=>i.startsWith("$$")).map(i=>i.replace(/^\$\$\s*/,"")),t.headersFromComments=bo(t.comments),t.data=n.filter(i=>!i.startsWith("$$")).map(Z),t.multiplets=ho(t),t}function ho(e,t={}){let{logger:n}=t,i=e.data[0].map((l,c)=>c).filter(l=>e.data.every(c=>Number.isNaN(c[l])||Number.isNaN(Number(c[l]))));if(n?.trace(`Parsing JCAMP-DX assignment: stringColumnIndexes: ${i.join(",")}`),i.length===0)return n?.warn("Parsing JCAMP-DX assignment: No string columns found. 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`);for(let a of s){let l=a.replaceAll(/;.*/g,"").replaceAll("\r",""),c=a.match(";")?a.replaceAll(/.*;+(.*)/g,"$1"):"";if(l.length===0){o.headComment||(o.headComment=[]),o.headComment.push(c);continue}let u=ir(l,r);o.data.push({comment:c,value:u})}}return n}function bs(e){let t=ft(e),n=Number.parseFloat(t.molecules[0].NMREDATA_VERSION),i={};for(let r of t.labels)if(r.toLowerCase().match("nmredata")){if(!t.molecules[0]?.[r])continue;let o=r.replace(/NMREDATA_/,""),s=String(t.molecules[0][r]);s=n>1?s.replaceAll(/\n*/g,""):s,s=s.replaceAll(/\\\n*/g,`
|
|
16
|
+
`),i[o]=s}return i}function ft(e,t={}){if(typeof e=="string"){let{filename:n="nmredata.sdf",root:i=""}=t;return{...Ne(e,{mixedEOL:!0}),root:i,filename:n}}return e}import{generateID as mr}from"@zakodium/nmrium-core";import{generateID as cr}from"@zakodium/nmrium-core";import{xyIntegration as Fs}from"ml-spectra-processing";function lr(e,t){let{x:n,re:i}=t.data;return e.map(r=>{let o=Fs({x:n,y:i},{from:r.from,to:r.to}),s=[];for(let a of r.signals||[]){let{kind:l=null,id:c,js:u=[],diaIDs:f=[],...d}=a;s.push({...d,kind:l||"signal",js:u,id:c||cr(),diaIDs:f})}return{...r,id:r.id||cr(),kind:s?.[0].kind||"signal",absolute:o,signals:s}})}function ur(e,t){let n=[],{baseFrequency:i=500}=t.info;for(let r of e){let{delta:o,diaIDs:s=[],multiplicity:a="",integration:l=0}=r,c=r.jCoupling||[],u=Ds({delta:o,js:c,frequency:i});if(c&&a&&c.length===a.length){c.sort((f,d)=>d.coupling-f.coupling);for(let f=0;f<c.length;f++)c[f].multiplicity=a[f]}n.push({id:mr(),...u,integration:l,signals:[{id:mr(),js:c,delta:o,diaIDs:s,multiplicity:a}]})}t.ranges.values=lr(H(n),t)}function Ds(e){let{delta:t,js:n=[],frequency:i}=e,r=.5;for(let o of n)r+=o.coupling;return r/=i,{from:t-r,to:t+r}}import{generateID as pr}from"@zakodium/nmrium-core";var xs=["x","y"],Ss={x:0,y:0};function fr(e,t,n={}){let i=[],{shift:r=Ss}=n,{originFrequency:o=[400,400]}=t.info,s={x:o[0],y:o[1]};for(let a of e){let l={x:{},y:{},id:pr(),kind:"signal"},c={id:pr(),kind:"signal",peaks:[]},u={x:10,y:10};for(let f of xs){let{coupling:d=[],delta:g,diaIDs:h=[]}=a[f];for(let p of d)u[f]+=p.coupling;if(a.activeCoupling){let{activeCoupling:p=[]}=a;for(let b of p)u[f]+=b.coupling}u[f]/=s[f],l[f]={from:g-u[f],to:g+u[f]},c[f]={delta:g,diaIDs:h,originalDelta:g-r[f]}}i.push({...l,signals:[c]})}t.zones.values=i}function dr(e){return Ps(e.data)}function Ps(e){return"rr"in e||!("x"in e)&&"re"in e}async function gr(e,t,n={}){let i={spectra:[],molecules:[]},r=await Ns(e,t,n);if(r.spectra.length>0){let{spectra:o,molecules:s,usedFiles:a}=r;i.spectra.push(...o),i.molecules.push(...s);let l=e.files.length;for(let c=l-1;c>=0;c--){let u=e.files[c].relativePath;!u.match(/acqu.*/s)&&a.includes(u)&&e.files.splice(c,1)}}return i}async function Ns(e,t,n){let i=[],r=await pt(e),o={spectra:[],molecules:[]};if(r.length===0)return{...o,usedFiles:i};let s=[];for(let l of r){let c=ar({sdf:l,fileCollection:e}).then(u=>{let{spectra:f,molecules:d=[]}=u;return i.push(l.root+l.filename),o.molecules.push(...d),As(f,t,n)});s.push(c)}let a=await Promise.allSettled(s);for(let l of a)l.status==="fulfilled"?(o.spectra.push(...l.value.spectra),i.push(...l.value.usedFiles)):l.reason&&n?.logger?.error(l.reason);return{...o,usedFiles:i}}async function As(e,t,n){let i=[],r=[],o={spectra:[],molecules:[]};for(let s of e){let a=Ms(s.source,t,n).then(l=>{let{spectra:c,files:u}=l;i.push(...u);for(let f of c)dr(f)?fr(s.signals,f):ur(s.signals,f);o.spectra.push(...c)});r.push(a)}return await Promise.allSettled(r),{...o,usedFiles:i}}async function Ms(e,t,n={}){let{file:i,jcampURL:r}=e,{converter:o}=n;if(r){let l=await Is(r,t,o?.jcamp);if(l)return{...l,files:[]}}let s=[];for(let l of i||[])s.push(Rs(l,n).then(c=>({...c,files:l.fileCollection.files.map(u=>u.relativePath)})));let a=await Promise.allSettled(s);for(let l of a){if(l.status==="fulfilled")return l.value;l.reason&&n?.logger?.error(l.reason)}return{spectra:[],molecules:[],files:[]}}async function Is(e,t,n={}){let i={entries:[{relativePath:e}]},r={name:X(e||""),xy:!0,noContours:!0,...n},{data:o}=await t.readFromWebSource(i,r);return o}async function Rs(e,t={}){let{converter:n,sourceSelector:i}=t;switch(e.type){case"jcamp":return Fe(e.fileCollection.files[0],{name:e?.fileCollection.files[0].name||"",converter:n?.jcamp,selector:i?.jcamp,logger:t.logger,keepSource:t.keepSource});case"brukerFiles":return ye(e.fileCollection,{converter:n?.bruker,selector:i});default:throw new Error("There is not a supported source")}}var Me=class{id="@zakodium/nmrium-core-plugins#NMReDATALoaderPlugin";version=1;migrations=[];onReadProcess;#e;constructor(t){this.#e=t,this.onReadProcess={onFiles:this.onReadProcessFiles}}onReadProcessFiles=(t,n)=>gr(t,this.#e,n)};function dt(e){return new Me(e)}import{parse as Es}from"sdf-parser";function yr(e,t={}){let{mixedEOL:n}=t,{molecules:i}=Es(e,{mixedEOL:n}),r=[];for(let{molfile:o}of i){let s=V(o);r.push(...s)}return r}async function hr(e,t={}){let{logger:n,mixedEOL:i}=t,r=await e.text(),o=yr(r,{mixedEOL:i}),s={molecules:o,spectra:[]};return n&&n[o.length>0?"info":"debug"](`Loaded ${s.molecules.length} molecules from the ${e.name} file`),s}var Ie=class{id="@zakodium/nmrium-core-plugins#SDFLoaderPlugin";version=1;migrations=[];onReadProcess;constructor(){this.onReadProcess={supportedExtensions:["sdf"],onFile:this.onReadProcessFile.bind(this)}}onReadProcessFile(t,n={}){let{logger:i}=n;return i?.debug(`Reading sdf file: ${t.name}`),hr(t,{logger:i})}};function gt(){return new Ie}import{Molecule as Ts}from"openchemlib";function br(e){let t=[],n=e.split(/\r?\n/).filter(Boolean);for(let i of n){let o=Ts.fromSmiles(i).toMolfile();t.push({molfile:o})}return t}async function Fr(e,t={}){let n=await e.text(),i=br(n),r={molecules:i,spectra:[]};return t.logger?.info(`Found ${i.length} molecules from the ${e.name} file`),r}var Re=class{id="@zakodium/nmrium-core-plugins#SMILESLoaderPlugin";version=1;migrations=[];onReadProcess;constructor(){this.onReadProcess={supportedExtensions:["smi","smiles"],onFile:this.onReadProcessFile.bind(this)}}onReadProcessFile(t,n={}){let{logger:i}=n;return Fr(t,{logger:i})}};function yt(){return new Re}import{formatSpectra as ks}from"@zakodium/nmrium-core";import{createFromToArray as Cs}from"ml-spectra-processing/utils";function Dr(e){e.setLittleEndian();let t=e.offset,n=32*3;e.offset=n/8;let i=e.readInt32(),r=[2,4],o=[2**25,2**26];if(!r.includes(i))if(o.includes(i))e.setBigEndian();else throw new Error(`Unexpected value of eBytes (${i}). Expect one of
|
|
17
|
+
${r.concat(o).join(",")}`);return e.offset=t,e.isBigEndian()?"BE":"LE"}var Ee=class{storesData;isSpectrum;isInt32;isFloat32;isComplex;isHypercomplex;isBaselineCorrected;constructor(t){if(this.storesData=(t&1)!==0,!this.storesData)throw new Error("No data stored in file. Exiting...");if(this.isSpectrum=(t&2)!==0,this.isSpectrum)throw new Error("Script only analyzes FIDs. Found spectrum.");if(this.isInt32=(t&4)!==0,this.isFloat32=(t&8)!==0,this.isComplex=(t&16)!==0,this.isHypercomplex=(t&32)!==0,this.isHypercomplex)throw new Error("Script does not analyze hypercomplex data (yet).");this.isBaselineCorrected=(t&64)!==0}},Te=class extends Ee{moreBlocks;npComplex;nfComplex;niComplex;ni2Complex;constructor(t){super(t),this.moreBlocks=(t&128)!==0,this.npComplex=(t&256)!==0,this.nfComplex=(t&512)!==0,this.niComplex=(t&1024)!==0,this.ni2Complex=(t&2048)!==0}},Oe=class extends Ee{isAcqPar;isSecondFT;isTransformed;is3D;isNp;isNf;isNi;isNi2;constructor(t){super(t),this.isAcqPar=(t&128)!==0,this.isSecondFT=(t&256)!==0,this.isTransformed=(t&512)!==0,this.is3D=(t&1024)!==0,this.isNp=(t&2048)!==0,this.isNf=(t&4096)!==0,this.isNi=(t&8192)!==0,this.isNi2=(t&16384)!==0}},Ce=class{lines;length;index;eol;constructor(t,n={}){let{eol:i=`
|
|
18
|
+
`,index:r=0}=n;this.eol=i,this.index=r,this.lines=t.split(this.eol),this.length=this.lines.length}readLine(){if(this.index>=this.length)throw new Error(`Last index is ${this.length-1}. Current index ${this.index}.`);return this.lines[this.index++]}readLines(t){let n=this.lines.slice(this.index,this.index+t);return this.index+=t,n}},we=class{softwareVersion;typeOfFile;vendorIdStatus;constructor(t){this.softwareVersion=t&2**6-1,this.typeOfFile={fidFile:(t&64)!==0,dataFile:(t&128)!==0,data3DFile:(t&256)!==0},this.vendorIdStatus={isVar:(t&0)!==0,isQOne:(t&2048)!==0,isMakeFid:(t&4096)!==0,isJeol:(t&8192)!==0,isBru:(t&16384)!==0,isMag:(t&6144)!==0,isOx:(t&10240)!==0,ipVers:(t&63)!==0,ipFileId:(t&1984)!==0,ipVendorId:(t&30720)!==0}}},ve=class{npPhMode;npAvMode;npPwrMode;nfPhMode;nfAvMode;nfPwrMode;niPhMode;niAvMode;niPwrMode;ni2PhMode;ni2AvMode;ni2PwrMode;niPaMode;ni2PaMode;constructor(t){this.npPhMode=(t&1)!==0,this.npAvMode=(t&2)!==0,this.npPwrMode=(t&4)!==0,this.nfPhMode=(t&16)!==0,this.nfAvMode=(t&32)!==0,this.nfPwrMode=(t&64)!==0,this.niPhMode=(t&256)!==0,this.niAvMode=(t&512)!==0,this.niPwrMode=(t&1024)!==0,this.ni2PhMode=(t&8)!==0,this.ni2AvMode=(t&256)!==0,this.ni2PwrMode=(t&8192)!==0,this.niPaMode=(t&16384)!==0,this.ni2PaMode=(t&32768)!==0}};var ke=class{scale;status;index;mode;ctCount;lpVal;rpVal;lvl;tlt;data;constructor(t,n,i){i&&(t.offset=i),this.scale=t.readInt16(),this.status=new Te(t.readInt16()),this.index=t.readInt16(),this.mode=new ve(t.readInt16()),this.ctCount=t.readInt32(),this.lpVal=t.readFloat32(),this.rpVal=t.readFloat32(),this.lvl=t.readFloat32(),this.tlt=t.readFloat32(),this.data=Os(t,n)}};function Os(e,t){let{np:n,nTraces:i,status:{isFloat32:r,isInt32:o}}=t;return r?ht(e,i,n,"readFloat32"):o?ht(e,i,n,"readInt32"):ht(e,i,n,"readInt16")}function ht(e,t,n,i){let r=[],o;i==="readFloat32"?o={re:new Float32Array(n/2),im:new Float32Array(n/2)}:i==="readInt32"?o={re:new Int32Array(n/2),im:new Int32Array(n/2)}:o={re:new Int16Array(n/2),im:new Int16Array(n/2)};for(let s=0;s<t;s++){for(let a=0;a<n;a+=2)o.re[a>>>1]=e[i](),o.im[a>>>1]=e[i]();r[s]=o}return r}var Le=class{nBlocks;nTraces;np;eBytes;tBytes;bBytes;version;status;nBlockHeaders;constructor(t){t.offset=0,this.nBlocks=t.readInt32(),this.nTraces=t.readInt32(),this.np=t.readInt32(),this.eBytes=t.readInt32(),this.tBytes=t.readInt32(),this.bBytes=t.readInt32(),this.version=new we(t.readInt16()),this.status=new Oe(t.readInt16()),this.nBlockHeaders=t.readInt32()}};var bt=class{name;subType;basicType;maxValue;minValue;stepSize;gGroup;dGroup;protection;active;intptr;constructor(t){let n=t.split(" ");this.name=n[0],this.subType=Number.parseInt(n[1],10),this.basicType=Number.parseInt(n[2],10),this.maxValue=Number.parseFloat(n[3]),this.minValue=Number.parseFloat(n[4]),this.stepSize=Number.parseFloat(n[5]),this.gGroup=Number.parseInt(n[6],10),this.dGroup=Number.parseInt(n[7],10),this.protection=Number.parseInt(n[8],10),this.active=Number.parseInt(n[9],10),this.intptr=Number.parseInt(n[10],10)}};function xr(e){let t=[],n=new Ce(e.readChars(e.length));for(;n.index<n.length-1;){let i=[],r=[],o=new bt(n.readLine()),s=n.readLine();if(o.basicType!==0){if(o.basicType===1)i=s.split(" ").slice(1).map(u=>Number.parseFloat(u));else if(o.basicType===2){i=s.split('"').slice(1,2);let c=Number.parseInt(s.split(" ")[0],10);for(;c>1;)i.push(n.readLine().split('"')[1]),c--}}let a=n.readLine(),l=Number.parseInt(a.split(" ")[0],10);l!==0&&(o.basicType===1?r=a.split(" ").slice(1):o.basicType===2&&(r=a.split('"').filter((c,u)=>u%2===1))),t.push({...o,values:i,enumerable:l,enumerables:r})}return t}async function Sr(e){let t={};function n(l,c){return l.then(u=>{t[c]=u})}let i=[];for(let l of e)switch(l.name.toLowerCase()){case"fid":{i.push(n(l.arrayBuffer(),"fidB"));break}case"procpar":{i.push(n(l.arrayBuffer(),"procparB"));break}default:break}if(await Promise.all(i),!t.fidB||!t.procparB)throw new RangeError("fid and procpar must exist.");let r=new O(t.fidB);Dr(r);let o=new Le(r);if(o.nBlocks!==1)throw new Error("We currently do not support 2D varian spectra ");let s=xr(new O(t.procparB)),a;for(let l of s)if(l.name==="at"){a=l.values[0];break}if(typeof a!="number")throw new Error("acquisition time parameter must exist and be a number.");{let l=Cs({from:0,to:a,length:o.np/2,distribution:"uniform"}),c=new ke(r,o);return{meta:o,fid:c,procpar:s,x:l}}}import{isAnyArray as Ls}from"is-any-array";import{xMultiply as qs}from"ml-spectra-processing";import{normalizeNucleus as ws}from"nmr-processing";function Pr(e,t){let{meta:n,procpar:i}=e,r={};for(let y of i)r[y.name]=y.values;let o={},s={},{np:a,solvent:l,sfrq:c,reffrq:u,temp:f,rp:d,sw:g,rfl:h,rfp:p}=r;S(o,"numberOfPoints",a&&Number(L(a))/2),S(o,"solvent",L(l)),S(o,"originFrequency",L(c)),S(o,"baseFrequency",L(u)),(Number.isNaN(o.originFrequency)||o.originFrequency===0)&&(o.originFrequency=400,t?.warn("The frequency could not be determined and was set to 400MHz")),S(o,"temperature",L(f)),S(o,"phc0",d&&Number(d[0])),S(s,"rfl",h&&Number(L(h))),S(s,"rfp",p&&Number(L(p))),S(s,"sw",g&&Number(L(g)));for(let y in s){let F=s[y];Array.isArray(F)&&F.length===1&&(s[y]=F[0])}if(!("baseFrequency"in o)&&"originFrequency"in o){let y=Number.parseFloat(o.originFrequency);if(["sw","rfl","rfp"].every(F=>F in s)){let{sw:F=1,rfl:x=1,rfp:N=1}=vs(s,["sw","rfl","rfp"]);S(o,"baseFrequency",y-(F/2-x+N)/1e6)}else S(o,"baseFrequency",y)}let{baseFrequency:b,originFrequency:m}=o;S(o,"frequencyOffset",(m-b)*1e6),S(o,"spectralWidth",g&&Number(g[0])/o.baseFrequency);for(let y in o)o[y].length===1&&(o[y]=o[y][0]);return r.tn&&(o.nucleus=r.tn.map(ws)),o.dimension=1,o.isFid=!n.status.isSpectrum,{info:o,meta:{...s,...Nr(n),...r}}}function L(e){return e&&(Array.isArray(e)?e[0]:e)}function vs(e,t){let n={};for(let i of t){let r=e[i];r&&typeof r=="number"&&(n[i]=r)}return n}function Nr(e){let t={};for(let n of Object.keys(e)){let i=e[n];typeof i=="object"&&i!==null&&i.constructor&&i.constructor!==Object?t[n]=Nr(i):t[n]=i}return t}function Ar(e){let t={},n=new Set(e.files.map(i=>i.relativePath));for(let i of e){let r=i.name.toLowerCase();if(r.match(/^(?:fid|procpar|text|log)$/)){if(r.match(/^(?:fid|text|log)$/)){let a=i.relativePath.replace(/(?:fid|text|log)$/,"procpar");if(!n.has(a))continue}let o=i.relativePath.split("/"),s=o.slice(0,-1).join("/");t[s]||(t[s]={name:o.at(-2),files:[]}),t[s].files.push(i)}}return Object.values(t)}async function Mr(e,t={}){let{keepSource:n,logger:i}=t,r=Ar(e);i&&i.debug(`Found ${Object.keys(r).length} varian experiments`);let o=[],s={spectra:[],molecules:[]};for(let l of r){let{name:c,files:u}=l,f=Sr(u).then(d=>{let{info:g,meta:h}=Pr(d),p=d.fid.data[0],b=Ls(p.im),m={data:{...p,x:d.x},meta:h,info:{isComplex:b,name:c,...g},display:{name:c}};if(g.isFid&&b){let{im:y}=m.data;qs(y,-1,{output:y})}u&&n&&(m.sourceSelector={files:u.map(y=>y.relativePath)}),s.spectra.push(m)});o.push(f)}let a=await Promise.allSettled(o);for(let l=0;l<a.length;l++){let c=a[l];if(c.status==="rejected"&&c.reason){let u=r[l].name;i?.warn(`Varian data: ${u}, fails with: ${c.reason}`)}}return s.spectra.length>0&&i?.info(`Loaded ${s.spectra.length} spectra from Varian files`),ks(s)}var qe=class{id="@zakodium/nmrium-core-plugins#VarianLoaderPlugin";version=1;migrations=[];onReadProcess;constructor(){this.onReadProcess={onFiles:this.onReadProcessFiles}}onReadProcessFiles=(t,n)=>{let{keepSource:i,logger:r}=n??{};return Mr(t,{keepSource:i,logger:r})}};function Ft(){return new qe}function js(e,t=[]){return[dt(e),Ft(),Ze(),nt(),mt(),gt(),yt(),lt(),Je()].concat(t)}function Bs(){let e=new _s;return e.registerPlugins(js(e)),e}import{getOneIfArray as Rr}from"@zakodium/nmrium-core";import{from1DNMRVariables as Us}from"convert-to-jcamp";function Ir(e,t){return e.filters.find(n=>n.name===t)}function $s(e,t={}){let{info:n,meta:i,data:r}=e,{onlyReal:o=!1}=t,{isFid:s,spectralWidth:a}=n,l=Rr(n.baseFrequency||n.originFrequency),{x:c,re:u,im:f}=r,d=new Float64Array(u),g=!o&&f?new Float64Array(f):void 0,h={};Q(h,"SW",a),Q(h,"BF1",l);let p=Ir(e,"fft")?.enabled,b={originFrequency:n.originFrequency,dataType:!n.isFid||p?"NMR SPECTRUM":"NMR FID",dataClass:!o&&f?"NTUPLES":"XYDATA"};if(s){let F=e.filters.find(x=>x.name==="digitalFilter");if(F&&!p){let{value:{digitalFilterValue:x},enabled:N}=F;if(N){let D=Math.floor(x);d.set(u.slice(u.length-D)),d.set(u.slice(0,u.length-D),D),f&&g&&(g.set(f.slice(f.length-D)),g.set(f.slice(0,f.length-D),D))}}Q(b,"decim",n.decim),Q(b,"dspfvs",n.dspfvs),Q(b,"digitalFilter",n.digitalFilter)}let m={xyEncoding:"DIFDUP",info:{...n,...b},meta:{...i,...h}},y={x:{data:c,label:n.isFid?"TIME":"FREQUENCY",units:n.isFid?"second":"HZ",symbol:"X"},r:{data:d,label:`${n.isFid?"FID":"SPECTRUM"}/REAL`,units:"ARBITRARY UNITS",symbol:"R"}};return g&&(y.i={data:g,label:`${n.isFid?"FID":"SPECTRUM"}/IMAG`,units:"ARBITRARY UNITS",symbol:"I"}),Us(y,m)}function Q(e,t,n){n!==void 0&&(e[t]=Rr(n))}export{ne as AutoPostProcessingPlugin,he as BrukerLoaderPlugin,De as JCAMPDXLoaderPlugin,Se as JEOLLoaderPlugin,Pe as MolfileLoaderPlugin,Me as NMReDATALoaderPlugin,Ie as SDFLoaderPlugin,Re as SMILESLoaderPlugin,qe as VarianLoaderPlugin,Je as autoPostProcessing,Ze as brukerLoader,Bs as default,Bs as init,nt as jcampDXLoader,lt as jeolLoader,mt as molfileLoader,dt as nmreDATALoader,Nn as processJCAMPDX,yr as readSDF,br as readSMILES,js as recommended,gt as sdfLoader,yt as smilesLoader,$s as spectrum1DToJCAMPDX,Ft as varianLoader};
|
package/package.json
CHANGED
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@@ -1,6 +1,6 @@
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1
1
|
{
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2
2
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"name": "@zakodium/nmrium-core-plugins",
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3
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-
"version": "0.1.
|
|
3
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+
"version": "0.1.6",
|
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4
4
|
"description": "Recommended plugins for NMRium, loaders of common formats like bruker or jcamp, and some post-processing plugins",
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5
5
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"author": "Zakodium Sàrl",
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6
6
|
"license": "CC-BY-NC-SA-4.0",
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@@ -21,45 +21,43 @@
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21
21
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"bundle": "node scripts/esbuild.js && npm run bundle-types",
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22
22
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"bundle-types": "npm run tsc && yarn g:api-extractor",
|
|
23
23
|
"clean": "rimraf types dist coverage",
|
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24
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-
"dev:eslint-fix": "eslint --cache --fix $(git diff --name-only --relative) --quiet",
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|
25
24
|
"prepack": "npm run clean && npm run bundle",
|
|
26
|
-
"dev:prettier-write": "prettier --write $(git diff --name-only --relative)",
|
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27
25
|
"test": "yarn g:test-only && yarn g:check-types && yarn g:eslint && yarn g:prettier",
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28
26
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"tsc": "tsc --project tsconfig.types.json"
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29
27
|
},
|
|
30
28
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"devDependencies": {
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31
29
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"@types/lodash.merge": "^4.6.9",
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32
|
-
"@types/node": "^
|
|
30
|
+
"@types/node": "^24.0.14",
|
|
33
31
|
"@zakodium/bruker-parser": "^0.0.0",
|
|
34
32
|
"@zakodium/jeol-parser": "^0.0.0",
|
|
35
|
-
"@zakodium/nmr-types": "^0.0
|
|
33
|
+
"@zakodium/nmr-types": "^0.1.0",
|
|
34
|
+
"@zakodium/nmredata": "^0.0.0",
|
|
36
35
|
"@zakodium/varian-parser": "^0.0.0",
|
|
37
|
-
"bruker-data-test": "^0.
|
|
36
|
+
"bruker-data-test": "^1.0.0",
|
|
38
37
|
"esbuild": "^0.25.5",
|
|
39
|
-
"fifo-logger": "^
|
|
40
|
-
"jcamp-data-test": "^
|
|
41
|
-
"jeol-data-test": "^0.
|
|
38
|
+
"fifo-logger": "^2.0.0",
|
|
39
|
+
"jcamp-data-test": "^2.0.0",
|
|
40
|
+
"jeol-data-test": "^1.0.0",
|
|
42
41
|
"jest-matcher-deep-close-to": "^3.0.2",
|
|
43
42
|
"msw": "^2.10.2",
|
|
44
|
-
"nmredata-data-test": "^0.
|
|
43
|
+
"nmredata-data-test": "^1.0.0",
|
|
45
44
|
"rimraf": "^6.0.1",
|
|
46
|
-
"vitest": "^3.2.
|
|
45
|
+
"vitest": "^3.2.4"
|
|
47
46
|
},
|
|
48
47
|
"dependencies": {
|
|
49
|
-
"@zakodium/nmrium-core": "^0.1.
|
|
48
|
+
"@zakodium/nmrium-core": "^0.1.4",
|
|
50
49
|
"cheminfo-types": "^1.8.1",
|
|
51
50
|
"convert-to-jcamp": "^5.4.11",
|
|
52
|
-
"
|
|
51
|
+
"file-collection": "^5.0.0",
|
|
53
52
|
"gyromagnetic-ratio": "^2.0.0",
|
|
54
53
|
"is-any-array": "^2.0.1",
|
|
55
|
-
"jcampconverter": "^11.0.
|
|
54
|
+
"jcampconverter": "^11.0.4",
|
|
56
55
|
"linear-sum-assignment": "^1.0.7",
|
|
57
56
|
"lodash.merge": "^4.6.2",
|
|
58
57
|
"ml-spectra-processing": "^14.12.0",
|
|
59
|
-
"nmr-processing": "^19.0.
|
|
60
|
-
"
|
|
61
|
-
"openchemlib": "^
|
|
62
|
-
"openchemlib-utils": "^8.1.1",
|
|
58
|
+
"nmr-processing": "^19.0.3",
|
|
59
|
+
"openchemlib": "^9.5.1",
|
|
60
|
+
"openchemlib-utils": "^8.1.5",
|
|
63
61
|
"sdf-parser": "^7.0.4"
|
|
64
62
|
},
|
|
65
63
|
"volta": {
|