@zakodium/nmrium-core-plugins 0.1.3 → 0.1.4
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.
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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[`${t}WDW`],i),s=Er[n?Number(n):0],o={};if(!Tr(s))return o;let l=Qe[s];if(l){let{kind:a,parameters:m}=l,f={};for(let c in m){let b=m[c],{source:u,processor:y}=b;if(u){let g=Ke(e[`${t}${u}`],i);if(!g)continue;let p=Number(g);f[c]=y?y(p):p}else b.value!==void 0&&(f[c]=b.value)}o[a]={apply:!0,options:f}}return o}var Qe={exponential:{kind:"exponential",parameters:{lineBroadening:{source:"LB"}}},modifiedGaussian:{kind:"gaussian",parameters:{lineBroadening:{source:"LB"},lineBroadeningCenter:{source:"GB"}}},sine:{kind:"sineBell",parameters:{offset:{source:"SSB",processor:e=>1/e},exponent:{value:1}}},qsine:{kind:"sineSquare",parameters:{offset:{source:"SSB",processor:e=>1/e}}},traf:{kind:"traf",parameters:{lineBroadening:{source:"LB"}}}};var et={sineBell:rt({offset:0})},tt={cosy:{...et},hmbc:{...et},hsqc:{sineBell:rt({offset:.5})}},Cr={...tt};function Ee(e="",r=1){let t=Or(e),i={},n=r===1?tt[t||""]:Cr[t||""];return n&&(i=structuredClone(n)),i}function rt(e){return{apply:!0,options:e}}function Or(e){let t=e.toLowerCase().match(/cosy|hsqc|hmbc/);return t?t[0]:null}function nt(e,r={}){let{prefix:t="",experiment:i=ne(e)}=r;return e[`${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"]],z={};for(let e=0;e<Te.length;e++){let r=Te[e];for(let t of Array.isArray(r)?r:[r])z[t]=e}for(let e of Object.values(wr))e.name in z||(z[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:m,meta:f,filters:c}=l,{dimension:b,isFid:u}=m;if(u){if(b===1){let y=a.re.length,{tdOff:g,digitalFilter:p}=m;if(p&&p>0&&s(c,{filter:{name:"digitalFilter",value:{digitalFilterValue:p}}}),!i)continue;g&&Math.abs(g)>0&&s(c,{filter:{name:"backwardLinearPrediction",value:{nbInputs:y/2}}}),s(c,{filter:{name:"apodization",value:{exponential:{apply:!0,options:{lineBroadening:1}}}}}),s(c,{filter:{name:"zeroFilling",value:{nbPoints:2*y}}}),s(c,{filter:{name:"fft",value:{}}}),s(c,{filter:{name:"phaseCorrection",value:_r(m)}}),c.sort((d,h)=>z[d.name]-z[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=""}=m,h=m.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(c,{filter:{name:"blpDimension1",value:{nbInputs:g/2}}});let N=nt(f,{experiment:d});s(c,{filter:{name:"apodizationDimension1",value:N.f2}}),s(c,{filter:{name:"zeroFillingDimension1",value:{nbPoints:h[0]}}}),s(c,{filter:{name:"fftDimension1",value:{}}}),f&&"nuslist"in f&&s(c,{filter:{name:"nusDimension2",value:{}}}),s(c,{filter:{name:"apodizationDimension2",value:N.f1}}),s(c,{filter:{name:"zeroFillingDimension2",value:{nbPoints:h[F?0:1]}}}),F?s(c,{filter:{name:"symmetrizeCosyLike",value:{}}}):s(c,{filter:{name:"phaseCorrectionTwoDimensions",value:{}}}),s(c,{filter:{name:"fftDimension2",value:{}}}),c.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 $r=1024*8,jr=(()=>{let e=new Uint8Array(4),r=new Uint32Array(e.buffer);return!((r[0]=1)&e[0])})(),ve={int8:globalThis.Int8Array,uint8:globalThis.Uint8Array,int16:globalThis.Int16Array,uint16:globalThis.Uint16Array,int32:globalThis.Int32Array,uint32:globalThis.Uint32Array,uint64:globalThis.BigUint64Array,int64:globalThis.BigInt64Array,float32:globalThis.Float32Array,float64:globalThis.Float64Array},v=class e{buffer;byteLength;byteOffset;length;offset;lastWrittenByte;littleEndian;_data;_mark;_marks;constructor(r=$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 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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 zr=Object.defineProperty,ut=(e,r)=>{for(var t in r)zr(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: ${r.join(",")} are required.`}}function pt(e,r={}){let{logger:t,processingNumbers:i,experimentNumbers:n,dataSelection:s="both",keep1D:o=!0,keep2D:l=!0,onlyFirstProcessedData:a=!0}=r,m={},f=e.files.map(u=>u.relativePath);for(let u of e){let y,g,p,d,h=u.relativePath.split("/"),F=h.indexOf("pdata");if(F!==-1)y=Number(h[F+1]),g=Number(h[F-1]),d=h.slice(0,-3).join("/");else if(Yr(u,f)){let N=h.indexOf(u.name);g=Number(h[N-1]),d=h.slice(0,-1).join("/")}else continue;if(Number.isNaN(g)&&(g=void 0),Number.isNaN(y)&&(y=void 0),!(n&&!n.includes(g))){if(m[d]||(m[d]={name:d,expno:g,processedData:{},fileCollectionItems:[]}),p=m[d],u.name==="vdlist"&&(p.vdlist=u),u.name==="difflist"&&(p.difflist=u),y){p.processedData[y]||(p.processedData[y]={fileCollectionItems:[],name:d,expno:g,procno:y});let N=p.processedData[y];N.fileCollectionItems.push(u),u.name.match(/^(1r|1i|2rr|2ir|2ii|2ri|procs|proc2s|title|integrals.txt)$/)&&(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)$/)&&(p[u.name]=u),u.name==="ser"&&(p.is2D=!0,p.isFID=!0),u.name==="fid"&&(p.is1D=!0,p.isFID=!0);u.name==="QuantFactorSample.xml"&&(p.quantFactorSample=u)}}if(i)for(let u in m){let y=m[u].processedData,g={};for(let p in y)i.includes(Number.parseInt(p,10))&&(g[p]=y[p]);m[u].processedData=g}else if(a)for(let u in m){let y=m[u].processedData,g=Object.keys(y).sort((p,d)=>Number(p)-Number(d))[0];g!==void 0&&(m[u].processedData={firstProcessedNumber:y[g]})}let c=Hr(t),b=[];for(let u in m){let y=m[u],{processedData:g,...p}=y;if(c(y,s)){let h=Object.keys(g);if(h.length>0){let F=g[h[0]];F.procs&&(p.fileCollectionItems.push(F.procs),p.procs=F.procs),F.proc2s&&(p.fileCollectionItems.push(F.proc2s),p.proc2s=F.proc2s),F["integrals.txt"]&&(p.integrals=F["integrals.txt"])}b.push(p)}let d="ser"in p||"fid"in p;if(s==="fid"||s==="preferFID"&&d){t?.warn("Skipping FT data because it does not match the import filters");continue}for(let h in g){let F=g[h];(F["1r"]||F["2rr"])&&(p.acqus&&F.fileCollectionItems.push(p.acqus),p.acqu2s&&F.fileCollectionItems.push(p.acqu2s),p.vdlist&&(F.vdlist=p.vdlist),b.push({integrals:F["integrals.txt"],acqus:p.acqus,acqu2s:p.acqu2s,...F}))}}return o||(t?.warn("Skipping 1D data because it does not match the import filters"),b=b.filter(u=>!u.is1D)),l||(t?.warn("Skipping 2D data because it does not match the import filters"),b=b.filter(u=>!u.is2D)),Jr(b,r.logger)}function Jr(e,r){return e.filter(t=>{let{checked:i,message:n}=Wr(t);return i||r?.warn(n),i})}function Yr(e,r){return e.name.match(/^(ser|acqus|acqu2s|nuslist|vdlist|difflist|QuantFactorSample.xml)$/)||e.name.match(/^(fid)$/)&&r.includes(e.relativePath.replace(/fid$/,"acqus"))}function Hr(e){return(r,t)=>{let{processedData:i}=r,n=Object.keys(i),s=n.length>0&&["1r","1i","2rr"].some(a=>a in i[n[0]]),o="ser"in r||"fid"in r,l=o&&(t!=="ft"&&t!=="preferFT"||t==="preferFT"&&!s);return o&&!l&&e?.warn("Skipping RAW data because it does not match import filters"),l}}function ft(e){if(e===void 0||Array.isArray(e)&&e.length===0)return{epoch:null,date:""};let r=e[0]*1e3;return{epoch:r,date:new Date(r).toUTCString()}}function dt(e,r){for(let t in r.meta)e.meta[t]===void 0&&(e.meta[t]=r.meta[t]);for(let t in r.info)e.info[t]===void 0&&(e.info[t]=r.info[t]);for(let t in e.meta)Array.isArray(e.meta[t])||(e.meta[t]=[e.meta[t]])}async function X(e,r){if(!e)return{info:{},meta:{}};let t=await e.text(),{keepRecordsRegExp:i=/.*/}=r,n=Gr(t,{keepRecordsRegExp:i});return n.flatten.length===0?{}:n.flatten[0]}async function 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3
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qe}from"is-any-array";import{getFrequency as In}from"nmr-processing";import{isAnyArray as J}from"is-any-array";function me(e){return typeof e=="number"}function ce(e){let{phc0:r,phc1:t}=e;return!J(r)&&!me(r)||!J(t)&&!me(t)||J(r)&&!me(r[0])||J(t)&&!me(t[0])?{}:(J(t)?t[0]*=-1:t*=-1,J(r)?r[0]*=-1:r*=-1,{phc0:r,phc1:t})}function Dt(e,r,t){if(e>0)return Number(e);if(r>14||r===0)return 0;if(Nt[r]){let i=Nt[r];if(!i[t])throw new Error(`decim ${t} not in lookup table for dspfvs ${r}`);return i[t]}else throw new Error(`dspfvs ${r} not in lookup table`)}var Nt={10:{2:44.75,3:33.5,4:66.625,6:59.08333333333333,8:68.5625,12:60.375,16:69.53125,24:61.02083333333333,32:70.015625,48:61.34375,64:70.2578125,96:61.50520833333333,128:70.37890625,192:61.5859375,256:70.439453125,384:61.62630208333333,512:70.4697265625,768:61.646484375,1024:70.48486328125,1536:61.65657552083333,2048:70.492431640625},11:{2:46,3:36.5,4:48,6:50.16666666666667,8:53.25,12:69.5,16:72.25,24:70.16666666666667,32:72.75,48:70.5,64:73,96:70.66666666666667,128:72.5,192:71.33333333333333,256:72.25,384:71.66666666666667,512:72.125,768:71.83333333333333,1024:72.0625,1536:71.91666666666667,2048:72.03125},12:{2:46,3:36.5,4:48,6:50.16666666666667,8:53.25,12:69.5,16:71.625,24:70.16666666666667,32:72.125,48:70.5,64:72.375,96:70.66666666666666,128:72.5,192:71.333333333,256:72.25,384:71.66666666666667,512:72.125,768:71.83333333333333,1024:72.0625,1536:71.91666666666667,2048:72.03125},13:{2:2.75,3:2.833333333333333,4:2.875,6:2.916666666666667,8:2.9375,12:2.958333333333333,16:2.96875,24:2.979166666666667,32:2.984375,48:2.989583333333333,64:2.9921875,96:2.994791666666667}};import{normalizeNucleus as Mn}from"nmr-processing";function z(e,r=","){if(e&&typeof e=="string")return e.split(r)}function ue(e,r,t){let i=[];if(e[`${t}AXNUC`]&&(i=e[`${t}AXNUC`],Array.isArray(i)||(i=[i]),i=k(i)),i.length===0&&e[`${t}NUC1`]&&(i=e[`${t}NUC1`],Array.isArray(i)||(i=[i]),i=k(i)),i.length===0&&e[".NUCLEUS"]){let n=z(e[".NUCLEUS"]);if(e[`${t}SYMBOL`]){let s=e[`${t}SYMBOL`].split(","),o=s.findIndex(a=>a.includes("2")),l=s.findIndex(a=>a.includes("1"));o!==-1&&l!==-1&&n?i=k([n[o],n[l]]):i=k(n).reverse()}else i=k(n)}return i.length===0&&e[".OBSERVENUCLEUS"]&&(i=k([e[".OBSERVENUCLEUS"]])),i.length===0&&r.experiment&&(i=k(Pt(r.experiment[0]))),xn(e)&&(i=[e["2D_X_NUCLEUS"].replaceAll(/[^A-Za-z0-9]/g,""),e["2D_Y_NUCLEUS"].replaceAll(/[^A-Za-z0-9]/g,"")]),r.experiment&&(r.experiment[0].match("jres")||r.experiment[0].match("dosy"))&&(i=Pt(r.experiment[0])),i.map(Mn)}function xn(e){return e["2D_X_NUCLEUS"]&&!e["2D_X_NUCLEUS"].includes("off")&&e["2D_Y_NUCLEUS"]&&!e["2D_Y_NUCLEUS"].includes("off")}function Pt(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 k(e){if(!e)return[];let r=e.map(i=>String(i).replaceAll(/[^A-Za-z0-9]/g,"").replace("NA","").replace("off","")),t=0;for(let i of r)i||t++;return t===0?r:[]}function D(e,r,t,i=!1){t===void 0||r in e&&!i||(Array.isArray(t)?e[r]=t.map(At):e[r]=[At(t)])}function At(e){return typeof e=="string"&&(e.startsWith("<")&&e.endsWith(">")&&(e=e.slice(1,-1)),e=e.replace(/\$.*/,"").trim()),e}function fe(e,r={}){let{prefix:t="",logger:i}=r,n={dimension:0,nucleus:[],isFid:!1,isFt:!1},s=JSON.stringify(e),o=/\r\n/.exec(s)?`\r
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because it didn't match the import filters`);continue}o.push(f)}let l=[],a=o.some(It),m=o.some(Rt);for(let f of o){if(s!=="both"&&f.dataType!=="LINK"){if(It(f)&&(s==="ft"||s==="preferFT"&&m)){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 ${s}`),!1;if(o.includes("nmr"))return!0}}return!1}import{generateID as wt}from"@zakodium/nmrium-core";import{parseJcampCS as Vn}from"jcampconverter";import*as Jn from"openchemlib";import{isMolfileNotEmpty as Un}from"nmr-processing";import{Molecule as $n}from"openchemlib";async function Ct(e,r={}){let t=await e.text(),i=Y(t),n={molecules:i,spectra:[]};return i.length===0&&r.logger?.debug(`${e.name} is an empty molfile`),n}function Y(e){let r=[];if(!Un(e))return[];let i=$n.fromMolfile(e).toMolfile();return r.push({molfile:i}),r}import{isMolfileNotEmpty as zn}from"nmr-processing";import*as Wn from"openchemlib";import{getDiastereotopicAtomIDsFromMolfile as Xn}from"openchemlib-utils";var jn=new Set(["ndnmrspectrum","ndnmrfid","nmrspectrum","nmrfid"]);function he(e){let{dataType:r="",dataClass:t=""}=e,i=r.replaceAll(/\s/g,"").toLowerCase(),n=t.replaceAll(/\s/g,"").toLowerCase();return jn.has(i)&&n!=="peaktable"}function Ot(e,r,t={}){let{spectra:i,info:n,meta:s}=e,o=i[0].data,l=[],a={x:"delta",y:"intensity",w:"width",m:"multiplicity",a:"atom"},{logger:m,name:f,spectraData:c}=t,{CROSSREFERENCE:b}=n,u=typeof b!="string"?b:b.split(/\r?\n/).map(S=>S.trim()).filter(Boolean),y=u.find(S=>S?.toLowerCase().includes("structure"));if(y===void 0)return m&&m.warn(`There is not a structure reference for ${f} file, assignment object could not be completed`),null;let g=Number.parseInt(y?.toLowerCase().replace(/_/,"").replace(/structure:\s*blockid\s*=\s*(?<blockId>.*)/,"$<blockId>"),10);if(Number.isNaN(g)||g<1)return m&&m.warn(`Structure block_id not found for ${f} file, assignment object could not be completed`),null;let d=c?.molecules?.find(S=>S.blockId===g)?.molfile??"";if(d===""){let S=r.find(x=>x.info.BLOCKID===g),{MOLFILE:A=""}=S?.meta||{};d=A}if(!zn(d))return m&&m.warn(`Empty molfile for ${f} file with structure block_id = ${g}, assignment object could not be completed`),null;let h=Xn(Wn,d),F=ue({...n,...s},{},"");for(let S=0;S<o.x.length;S++){let A={};for(let x in o){let I=o[x][S];typeof I=="string"&&I.startsWith("<")&&I.endsWith(">")&&(I=I.slice(1,-1)),A[a[x]]=I}if("atom"in A){let x=h.map[A.atom-1];F.includes("1H")?x.nbHydrogens>0?(A.diaIDs=x.hydrogenOCLIDs,A.nbHydrogens=x.nbHydrogens):(A.diaIDs=[x.oclID],A.nbHydrogens=x.nbHydrogens):(A.diaIDs=[x.oclID],A.nbHydrogens=1)}l.push(A)}let N={};for(let S of l){let{delta:A,diaIDs:x}=S,I=`${A}_${x.join("_")}`;if(N[I])N[I].atoms.push(S.atom);else{let{atom:Me,...D}=S;N[I]={...D,atoms:[S.atom]}}}let M=[];for(let S of u)S.toLowerCase().includes("spectrum")&&M.push(Number(S.toLowerCase().replace(/_/,"").replace(/.*:\s*blockid=(?<blockId>.*)/,"$<blockId>")));if(M.length===0){for(let S of r)if(he(S)){let{BLOCKID:A}=S.info;M.push(Number(A))}M.length>1&&(M=[],m&&m.warn(`There is not a spectral cross-reference for the peak assignment in the ${f} file`))}return{moleculeBlockID:g,spectraBlockIDs:M,assignments:Object.values(N),molecule:h.molecule}}function vt(e,r,t,i){for(let n of e){let{meta:s,dataClass:o="",dataType:l="",info:a}=n,m=Number.parseInt(String(a.BLOCKID),10);s.MOLFILE?Zn(String(s.MOLFILE),r,m):n.jcampCS&&Gn(n,r,m),Yn(o,l)&&Hn(r,n,e,i),he(n)&&t.push(n)}}function Yn(e,r){return e?.toLowerCase().includes("assignments")&&r?.toLowerCase().includes("assignments")}function Hn(e,r,t,i){let n=Ot(r,t,{spectraData:e,logger:i.logger,name:i.name});if(e.assignmentsByBlocks||(e.assignmentsByBlocks={}),n){let{spectraBlockIDs:s}=n;for(let o of s)e.assignmentsByBlocks[o]=n}}function Gn(e,r,t){r.molecules||(r.molecules=[]);let i=Vn(e,{OCL:Jn}),n=Y(i?.molfile||"");n.length>0&&r.molecules.push({id:wt(),blockId:t,...n[0]})}function Zn(e,r,t){r.molecules||(r.molecules=[]);let i=Y(String(e));r.molecules.push({id:wt(),blockId:t,...i[0]})}import{generateID as Jt}from"@zakodium/nmrium-core";import{matrixMinMaxZ as Vt,reimPhaseCorrection as li}from"ml-spectra-processing";import{xyAutoRangesPicking as ci}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 r.comments=t.filter(i=>i.startsWith("$$")).map(i=>i.replace(/^\$\$\s*/,"")),r.headersFromComments=ti(r.comments),r.data=t.filter(i=>!i.startsWith("$$")).map(te),r.multiplets=ei(r),r}function ei(e,r={}){let{logger:t}=r,i=e.data[0].map((a,m)=>m).filter(a=>e.data.every(m=>Number.isNaN(m[a])||Number.isNaN(Number(m[a]))));if(t?.trace(`Parsing JCAMP-DX assignment: stringColumnIndexes: ${i.join(",")}`),i.length===0)return t?.warn("Parsing JCAMP-DX assignment: No string columns found. 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Skipping parsing of assignment."),[];return Kn(e.data.map(a=>a.length))>s.length&&t?.warn("Some assignments are containing more values than headers"),e.data.map(a=>{let m={};for(let f=0;f<s.length;f++){let c=s[f];m[Qn[c]||c]=a[f]}return m})}function ti(e){return e.map(r=>r.split(":")[0].trim()).filter(r=>r.length>0)}function qt(e,r={}){let{logger:t}=r,i=kt(e),n={multiplets:[],comments:i.comments};for(let s of i.multiplets){let{id:o,from:l,to:a,delta:m,integration:f,nbAtoms:c,multiplicity:b}=s,u={id:o,js:[],multiplicity:"",...ni({from:l,to:a,delta:m,integration:f,nbAtoms:c})};if(typeof s.js=="string"){let y=s.js.split(/\s+/).map(Number.parseFloat),g=0,p=ri(b).map(F=>{let N=(F?.multiplicity||1)-1;return g+=N,{value:F.value,multiplicity:F?.multiplicity,js:y.slice(g-N,g)}}),d=p.reduce((F,N)=>F+(N.multiplicity?N.multiplicity-1:0),0);y.length!==d&&t?.warn(`The number of j values (${y.length}) is not equal to the sum of the multiplicities - 1 (${d})`);let h=[];for(let F of p){if(F.js.every(N=>N===F.js[0])){h.push(F);continue}if(F.multiplicity!==F.js.length+1){h.push(F);continue}for(let N=0;N<F.multiplicity-1;N++)h.push({value:"d",multiplicity:2,js:[F.js[N]]})}h.sort((F,N)=>N.js[0]-F.js[0]),u.js=h.map(F=>({coupling:F.js[0],multiplicity:F.value}))}typeof s.assignment=="string"&&(u.assignment=si(s.assignment)),typeof s.multiplicity=="string"&&(u.multiplicity=s.multiplicity),n.multiplets.push(u)}return n}function ni(e){let r={};for(let t in e){let i=e[t],n=typeof i=="number"?i:Number.parseFloat(i);Number.isNaN(n)||(r[t]=n)}return r}var ii={quot:'"',apos:"'",comma:",",amp:"&",lpar:"(",rpar:")",lt:"<",gt:">",colon:":",semi:";"};function si(e){return e.replaceAll(/&(\w+);/gi,(r,t)=>ii[t.toLowerCase()]||r)}function Bt(e){let r=e.split(/\r?\n/).filter(i=>i.trim()!==""),t=[];for(let i of r)if(i.startsWith("(")){let[n,s,o]=te(i).map(Number.parseFloat);t.push({id:n,x:s,y:o})}return t}function _t(e,r={}){let t={};if(!e["OBSERVED MULTIPLETS"])return[];let i=qt(e["OBSERVED MULTIPLETS"],r);if(!i)return[];let{multiplets:n}=i;for(let s of n){let{id:o,from:l,to:a,integration:m=0,...f}=s;t[o]={from:l,to:a,integration:m,signals:[{id:o,...f}]}}if(e["OBSERVED MULTIPLETS PEAKS"]){let s=Bt(e["OBSERVED MULTIPLETS PEAKS"]),o={};for(let l of s){let{id:a,x:m,y:f}=l;o[a]||(o[a]=[]),o[a].push({x:m,y:f,width:.05})}for(let l in t)o[l]&&(t[l].signals[0].peaks=o[l])}return G(Object.values(t))}function Ut(e,r){let i=[...e.getMolecularFormula().formula.matchAll(/(?<element>[A-Z][a-z]?)(?<count>\d*)/g)].map(s=>({element:s?.groups?.element,count:s?.groups?.count?Number(s.groups.count):1})),n=[...r.nucleus[0].matchAll(/[0-9]*(?<element>[A-Z][a-z]?)/g,"$element")][0].groups.element;return i.find(s=>s.element===n)?.count||100}function $t(e){let r={};return".PHASE0"in e&&(r.ph0=Number.parseFloat(e[".PHASE0"]),r.ph1=Number.parseFloat(e[".PHASE1"])),r}function $e(e){let{ph0:r,ph1:t}=e;return Number.isFinite(r)&&Number.isFinite(t)}import{generateID as jt}from"@zakodium/nmrium-core";function zt(e,r,t){for(let i=0;i<e.length;i++){if(r.includes(i))continue;let{delta:n,multiplicity:s="",diaIDs:o}=e[i],l=Number(n)-.01,a=Number(n)+.01;t.push({from:l,to:a,integration:1,id:jt(),signals:[{id:jt(),delta:n,multiplicity:s,diaIDs:o}]})}}import{linearSumAssignment as oi}from"linear-sum-assignment";import{xCostMatrix as ai}from"ml-spectra-processing";function Wt(e,r){let t=e.map(o=>o.delta),i=r.map(o=>o.delta),n=ai(i,t,{fct:(o,l)=>Math.abs(o-l)}),{rowAssignments:s}=oi(n,{maximaze:!1});return Array.from(s)}function Xt(e,r){let{assignments:t,ranges:i}=r;t?.sort((o,l)=>l.delta-o.delta);let n=[],s=[];for(let o of i){let l=0,{from:a,to:m}=o,f=[];for(let c=l;c<t.length;c++){let{delta:b}=t[c];b<=m&&b>=a?(f.push(t[c]),s.push(c)):b>m&&(l=c)}if(f.length>0){let c=o.signals,b=[],u=f.length>1&&c.length>1?Wt(c,f):[0];for(let y=0;y<f.length;y++){let g=u[y],{delta:p,multiplicity:d,diaIDs:h}=f[y];g>-1?b.push({...c[g],diaIDs:h}):b.push({delta:p,multiplicity:d,diaIDs:h})}o.signals=b,n.push(o)}}zt(t,s,n),n.sort((o,l)=>o.from-l.from),e.ranges={values:G(n).map(o=>{let{integration:l,...a}=o;return a}),options:{sum:r.integrationSum,isSumConstant:!0,sumAuto:!0}},e.ranges.options.moleculeId=String(r.moleculeId)}function Yt(e,r,t,i,n){let{logger:s}=n,o={components:Ht(e)?pi(e,t.isFid):ui(e)},{name:l=t.title||`jcamp_${Jt()}`}=n,a={dependentVariables:[o],meta:r,info:{...t,name:H(l)}};return mi(e)&&fi(a,i,r,e,t,{logger:s}),a}function Ht(e){return"minMax"in e}function mi(e){return!Ht(e)}function ui(e){return e.spectra.map(r=>{let t=$(r.data);return{...r,data:t}})}function pi(e,r){let t={...e.minMax,z:$(e.minMax?.z)};return r?di(t):{rr:t}}function fi(e,r,t,i,n,s){let{assignmentsByBlocks:o}=r,l=$t(t);$e(l)&&gi(e,l);let a=String(i.info.BLOCKID);if(o?.[a]){let{molecule:m,assignments:f,moleculeBlockID:c}=o[a],b=Ut(m,n),u=$(i.spectra[0].data);if(u.x[0]>u.x[1])for(let d of i.spectra)d.data.x.reverse(),d.data.y.reverse();if($e(l)&&i.spectra.length>1){let{re:d}=hi(i,l);u.y=d}let{x:y,y:g}=u,p=_t(t,s)??ci({x:y,y:g},{peakPicking:{frequency:n.originFrequency},ranges:{frequency:n.originFrequency,integrationSum:b}});Xt(e,{moleculeId:c,ranges:p,assignments:f,integrationSum:b})}}function di(e){let{z:r,...t}=e,i=[],n=[];for(let l=0;l<r.length;l+=2)i.push(r[l].slice()),n.push(r[l+1].slice());let s=Vt(i),o=Vt(n);return{re:{...t,z:i,minZ:s.min,maxZ:s.max},im:{...t,z:n,minZ:o.min,maxZ:o.max}}}function gi(e,r){let{ph0:t,ph1:i}=r;e.filters||(e.filters=[]),e.filters.push({id:Jt(),name:"phaseCorrection",value:{ph0:t,ph1:i,absolute:!1},enabled:!0})}function hi(e,r){let{ph0:t,ph1:i}=r,{re:n,im:s}=li({re:e.spectra[0].data.y,im:e.spectra[1].data.y},t*Math.PI/180,i*Math.PI/180);return{re:n,im:s}}function Gt(e,r,t){let{logger:i}=t,n=[];for(let s of e)if(s.spectra&&s.spectra.length>0||s.minMax){yi(s);let o={...s.info,...s.meta},l=fe(o,{logger:i});if(l.experiment==="wobble_curve")continue;n.push(Yt(s,o,l,r,t))}return n}function yi(e){let r=e.meta["BRUKER FILE EXP"];if(!r)return;let i=(Array.isArray(r)?r:[r]).find(s=>s.slice(0,10).includes("vdlist"));if(!i)return;let n=i.split(`
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i,n={},s=[];n.fileIdentifier=t.readChars(8),n.endian=Pi[t.readInt8()],n.majorVersion=t.readUint8(),n.minorVersion=t.readUint16(),n.dataDimensionNumber=t.readUint8(),n.dataDimensionExist=t.readByte().toString(2).split("").map(D=>!!Number(D)),i=t.readByte(),n.dataType=Ai[i>>6],n.dataFormat=Mi[i&63],n.dataInstrument=Di[t.readInt8()],n.translate=R(t,8,"readUint8"),n.dataAxisType=R(t,8,"readUint8").map(D=>xi[D]),n.dataUnits=Qt(t,8),n.title=Z(t,124);for(i in R(t,4,"readUint8"))s.push(Kt[i>>4],Kt[i&15]);n.dataAxisRanged=s,n.dataPoints=R(t,8,"readUint32"),n.dataOffsetStart=R(t,8,"readUint32"),n.dataOffsetStop=R(t,8,"readUint32"),n.dataAxisStart=R(t,8,"readFloat64"),n.dataAxisStop=R(t,8,"readFloat64"),s=new Uint8Array(4);for(let D=0;D<4;D++)s[D]=t.readByte();let o=1990+(s[0]>>1),l=(s[0]<<3&8)+(s[1]>>5),a=s[2]&31;n.creationTime={year:o,month:l,day:a};for(let 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Me={info:{sampleName:L(c,"sample_id").value,creationTime:n.creationTime,revisionTime:n.revisionTime,author:n.author,comment:n.comment,solvent:L(c,"solvent").value,temperature:C(c,"temp_get"),probeName:L(c,"probe_id").value,fieldStrength:C(c,"field_strength"),experiment:L(c,"experiment").value,dimension:n.dataDimensionNumber,nucleus:p,date:d,epoch:h,pulseStrength90:C(c,"x90"),numberOfScans:L(c,"scans").value,relaxationTime:C(c,"relaxation_delay"),dataPoints:n.dataPoints.slice(0,n.dataDimensionNumber),dataOffsetStart:n.dataOffsetStart,dataOffsetStop:n.dataOffsetStop,dataUnits:I,dataSections:Object.keys(u),originFrequency:A,frequencyOffset:x,acquisitionTime:F,spectralWidth:N,spectralWidthClipped:M,dataAxisStart:n.dataAxisStart,dataAxisStop:n.dataAxisStop,resolution:S,decimationRate:L(c,"decimation_rate").value,paramList:JSON.stringify(c.paramArray.map(D=>D.name))},headers:n,parameters:c,data:u};return Me.info.digitalFilter=Oi(c,r),Me}import{formatSpectra as ki,getOneIfArray as 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c=We(e,m,f),{componentLabels:b=c.componentLabels}=t;return{type:"internal",quantityType:nr[i],numericType:rr[r],encoding:n,name:s,unit:o,quantityName:l,componentLabels:b,sparseSampling:a,description:t.description||"",application:t.application||"",components:c.components,dataLength:c.dataLength}}function wi(e){return K(e.re)&&K(e.im)}function vi(e){return!K(e.re[0])}function We(e,r,t){let i=[],n=[],s=[];if(wi(e))if(vi(e)){i[0]=ze(r[0],t[0],e.re.length);let o=new Float64Array(i[0]);for(let l=0;l<i[0];l+=2){let a=l+r[0]*2;o[l]=e.re[a/2],o[l+1]=e.im[a/2]}s.push(o),n.push("complex")}else if(K(e.re[0])){i[0]=Li(r[1],t[1],e.re.length),i[1]=ze(r[0],t[0],e.re[0].length);for(let o=0;o<i[0];o++){let l=new Float64Array(i[1]);for(let a=0;a<i[1];a+=2){let m=a+r[0]*2;l[a]=e.re[o][m/2],l[a+1]=e.im[o][m/2]}s.push(l)}}else throw new Error("check your object");else if(K(e.re.re)){i[0]=ze(r[1],t[1],e.re.re.length);let o=We(e.re,r,t).components,l=We(e.im,r,t).components;for(let a=0;a<i[0]/2;a++)s.push(o[a],l[a])}else throw new Error("check the dimension or the type of data in your array");return{dataLength:i,componentLabels:n,components:s}}function Li(e,r,t){return r-e+1<t?r-e+1:t}function ze(e,r,t){return r-e+1<t?(r-e+1)*2:t*2}async function or(e,r={}){let t=await e.arrayBuffer(),{name:i=H(e.name),keepSource:n=!1}=r,s={spectra:[],molecules:[]},l=Wi(t)[0],{metadata:a,...m}=l.description,f=0,c=m.dimension===1?"1d":"2d",b="NMR SPECTRUM",u=m.dimension===1?m.nucleus[0]:m.nucleus,y=m.spectralWidthClipped[0],g;l.dependentVariables&&(m.dimension===1?g=ji(l):m.dimension===2&&(g=zi(l)));for(let d in m)Array.isArray(m[d])&&m[d].length===1&&(m[d]=m[d][0]);let p={data:g,info:{...m,acquisitionMode:f,experiment:c,type:b,nucleus:u,spectralWidthClipped:y,name:i},meta:a};return n&&(p.sourceSelector={files:[e.relativePath]}),s.spectra=[p],ki(s)}function ji(e){let 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t=e[".SHIFTREFERENCE"],i=t.trim().startsWith("(")?/\((?<data>[^)]+)\)/:/(?<data>[^)]+)/,n=t.match(i);if(n.groups.data){let s=n.groups.data.split(",");if(s.length<4)return;let o=Number.parseInt(r.numberOfPoints,10),{spectralWidth:l,baseFrequency:a}=r,c=Number.parseInt(s[2],10),f=Number.parseFloat(s[3]),m;if(r.isFid){if(["baseFrequency","numberOfPoints","spectralWidth"].some(b=>!(b in r)))return;m=f+(o*.5-c)*l/o}else{let b=Number.parseFloat(r.firstX),u=Number.parseFloat(r.lastX),y=(u+b)/2,g=(u-b)/(o+1),p=g<0?b:u+(c-1)*g;m=(y-p)/a+f}m!==void 0&&!Number.isNaN(m)&&(r.frequencyOffset=m*a)}}function pe(e){if(qe(e)){let r=[];for(let t of e)r.push(typeof t=="string"?Number.parseFloat(t):t);return r}return typeof e=="string"?Number.parseFloat(e):e}function Tn(e){let r=qe(e)?e[1]:e;switch(typeof r=="string"&&/^\d+$/.test(r)?Number.parseInt(r,10):r){case ae.QSIM:case"notphasesensitive":return"notPhaseSensitive";case ae.QSEQ:case"qseq":return"QSEQ";case V.TTPI:case"tppi":return"TPPI";case V.STATES:case"states":return"States";case V.STATES_TPPI:case"tppi-states":return"States-TPPI";case V.ECHO_ANTIECHO:case"echo-antiecho":return"Echo-antiecho";default:return"undefined"}}function Cn(e,r,t={}){let{prefix:i="",separator:n=`
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+
`}=t;D(e,"spectralWidth",r[`${i}SweepWidth`]/e.originFrequency[0]);let s=r[`${i}.PULSESEQUENCE`].split(n),o=[];r[".OBSERVENUCLEUS"]&&o.push(r[".OBSERVENUCLEUS"]),r.INDIRECTNUCLEUS&&o.push(r.INDIRECTNUCLEUS),e.nucleus=k(o),e.pulseSequence=s[0];let l=s.slice(2,-1);if(o.length>1)if(o[0]===o[1])e.spectralWidth.push(e.spectralWidth[0]);else{let a=JSON.stringify(l).match(/\$\$SW1=\s*(?<sw>[+-]?(?:[0-9]*[.])?[0-9]+)/);if(a?.groups){let{originFrequency:c}=e,f=Number.parseFloat(a.groups.sw);e.spectralWidth.push(f/c[1])}}return e}function On(e,r){let{T1NUCLEUS:t,T2NUCLEUS:i,PAGE:n}=r;e.pulseSequence=r.EXPERIMENT||r[".PULSESEQUENCE"];let s=[],{dimension:o,isComplex:l}=e;if(o===2&&e.pulseSequence==="T1"){let f=l?2:1;for(let m=0;m<n.length;m+=f){let b=n[m].replace(/T1=/,"");s.push(Number(b))}r.vdlistValues=s}e.nucleus=o>1?[i,t]:i;let{phc0:a,phc1:c}=e;if(a&&c){let f=ce({phc0:a,phc1:c});e={...e,...f}}}var vn={keepRecordsRegExp:/.*/,keepFiles:!0};async function de(e,r={}){let t={spectra:[],molecules:[]},{converter:i={},selector:n={},logger:s}=r,o=pt(e,{logger:s,...kn(n)}),l=[];for(let c of o)l.push(bt(c,{...vn,...i}).then(f=>Ln(f,r)));let a=await Promise.allSettled(l);for(let c=0;c<a.length;c++){let f=a[c];if(f.status==="fulfilled"){let m=ce(f.value.info);t.spectra.push({...f.value,info:{...f.value.info,...m}})}else if(f.reason){let m=o[c].name;s?.warn(`Bruker data: ${m}, fails with: ${f.reason}`);continue}}return s&&s[t.spectra.length>0?"info":"debug"](`Loaded ${t.spectra.length} spectra from Bruker files`),wn(t)}function Ln(e,r={}){let{keepSource:t=!1,logger:i}=r,n={...e.info,...e.meta},s=fe(n,{logger:i}),o={},{isFid:l}=s;if(qn(e)){let u=e.minMax;for(let y in u){let g=u[y];g&&(g.z=$(g.z))}o.components=e.minMax}else s.dimension===1&&(o.components=e.spectra);let{source:a}=e,{expno:c,name:f,files:m}=a;n.vdlist&&(n.vdlistValues=le(n.vdlist));let b={dependentVariables:[o],meta:n,info:{...s,experimentNumber:c,name:f}};return m&&t&&(b.sourceSelector={files:m.map(u=>u.relativePath)}),Bn(b,e),b}function kn(e){let{general:r={},bruker:t={}}=e,{processingNumbers:i,experimentNumbers:n,...s}=t;return{...r,...s,processingNumbers:Mt(i),experimentNumbers:Mt(n)}}function Mt(e){if(e)return e.split(/[^\d]+/).filter(Boolean).map(r=>Number.parseInt(r,10))}function qn(e){let{info:r}=e;return r.twoD}function Bn(e,r){if(!("integrals"in r))return;let{integrals:t=[]}=r;e.integrals={values:t.map(i=>{let{from:n,to:s,integration:o}=i;return{from:n,to:s,integral:o,kind:"signal"}})}}var ge=class{id="@zakodium/nmrium-core-plugins#BrukerLoaderPlugin";version=1;migrations=[];onReadProcess;constructor(){this.onReadProcess={onFiles:this.onReadProcessFiles}}onReadProcessFiles=(r,t)=>{let{sourceSelector:i,converter:n,keepSource:s,logger:o}=t??{};return de(r,{converter:n?.bruker,selector:i,keepSource:s,logger:o})}};function Be(){return new ge}import{formatSpectra as bi}from"@zakodium/nmrium-core";import{createTree as Fi}from"jcampconverter";function xt(e,r,t={}){let{selector:i={},keepSource:n=!1}=t;if(!n)return e;for(let s=0;s<e.spectra.length;s++){let o=e.spectra[s];o.sourceSelector={files:[r.relativePath],jcamp:{index:s,...i}}}return e}import{convert as _n}from"jcampconverter";function _e(e,r,t){let{dataType:i,children:n}=e,s=i==="LINK"&&n?n:[e];for(let o of s){if(o.dataType==="LINK"){_e(o,r,t);continue}let l=_n(o.jcamp,t);r.push(...l.flatten)}}function Et(e,r={}){let t=[],i=Tt(e,r);for(let o of i?e:[])o.dataType==="LINK"?o.children=Ue(o.children,r):o=Ue([o],r)[0],t.push(o);let{name:n,logger:s}=r;return e.length===0&&s?.warn(`There is no data ${n?`in ${n}`:"in the JCAMP-DX"}`),t}function Ue(e=[],r={}){let{name:t,logger:i,tree:n=[],dataSelection:s="both"}=r,o=[];for(let f of e){let{dataType:m,dataClass:b}=f;if(m==="LINK")f.children=Ue(f.children,r);else if(n.some(u=>{let{dataClass:y=b,dataType:g=m}=u;return b===y&&m===g})){i?.warn(`Skipping ${b} and ${m} ${t?`in ${t}`:"in the JCAMP-DX"},
|
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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 ${s}`),!1;if(o.includes("nmr"))return!0}}return!1}import{generateID as wt}from"@zakodium/nmrium-core";import{parseJcampCS as Vn}from"jcampconverter";import*as Jn from"openchemlib";import{isMolfileNotEmpty as Un}from"nmr-processing";import{Molecule as $n}from"openchemlib";async function Ct(e,r={}){let t=await e.text(),i=Y(t),n={molecules:i,spectra:[]};return i.length===0&&r.logger?.debug(`${e.name} is an empty molfile`),n}function Y(e){let r=[];if(!Un(e))return[];let i=$n.fromMolfile(e).toMolfile();return r.push({molfile:i}),r}import{isMolfileNotEmpty as jn}from"nmr-processing";import*as Wn from"openchemlib";import{getDiastereotopicAtomIDsFromMolfile as Xn}from"openchemlib-utils";var zn=new Set(["ndnmrspectrum","ndnmrfid","nmrspectrum","nmrfid"]);function he(e){let{dataType:r="",dataClass:t=""}=e,i=r.replaceAll(/\s/g,"").toLowerCase(),n=t.replaceAll(/\s/g,"").toLowerCase();return zn.has(i)&&n!=="peaktable"}function Ot(e,r,t={}){let{spectra:i,info:n,meta:s}=e,o=i[0].data,l=[],a={x:"delta",y:"intensity",w:"width",m:"multiplicity",a:"atom"},{logger:c,name:f,spectraData:m}=t,{CROSSREFERENCE:b}=n,u=typeof b!="string"?b:b.split(/\r?\n/).map(S=>S.trim()).filter(Boolean),y=u.find(S=>S?.toLowerCase().includes("structure"));if(y===void 0)return c&&c.warn(`There is not a structure reference for ${f} file, assignment object could not be completed`),null;let g=Number.parseInt(y?.toLowerCase().replace(/_/,"").replace(/structure:\s*blockid\s*=\s*(?<blockId>.*)/,"$<blockId>"),10);if(Number.isNaN(g)||g<1)return c&&c.warn(`Structure block_id not found for ${f} file, assignment object could not be completed`),null;let d=m?.molecules?.find(S=>S.blockId===g)?.molfile??"";if(d===""){let S=r.find(x=>x.info.BLOCKID===g),{MOLFILE:A=""}=S?.meta||{};d=A}if(!jn(d))return c&&c.warn(`Empty molfile for ${f} file with structure block_id = ${g}, assignment object could not be completed`),null;let h=Xn(Wn,d),F=ue({...n,...s},{},"");for(let S=0;S<o.x.length;S++){let A={};for(let x in o){let I=o[x][S];typeof I=="string"&&I.startsWith("<")&&I.endsWith(">")&&(I=I.slice(1,-1)),A[a[x]]=I}if("atom"in A){let x=h.map[A.atom-1];F.includes("1H")?x.nbHydrogens>0?(A.diaIDs=x.hydrogenOCLIDs,A.nbHydrogens=x.nbHydrogens):(A.diaIDs=[x.oclID],A.nbHydrogens=x.nbHydrogens):(A.diaIDs=[x.oclID],A.nbHydrogens=1)}l.push(A)}let N={};for(let S of l){let{delta:A,diaIDs:x}=S,I=`${A}_${x.join("_")}`;if(N[I])N[I].atoms.push(S.atom);else{let{atom:Me,...P}=S;N[I]={...P,atoms:[S.atom]}}}let M=[];for(let S of u)S.toLowerCase().includes("spectrum")&&M.push(Number(S.toLowerCase().replace(/_/,"").replace(/.*:\s*blockid=(?<blockId>.*)/,"$<blockId>")));if(M.length===0){for(let S of r)if(he(S)){let{BLOCKID:A}=S.info;M.push(Number(A))}M.length>1&&(M=[],c&&c.warn(`There is not a spectral cross-reference for the peak assignment in the ${f} file`))}return{moleculeBlockID:g,spectraBlockIDs:M,assignments:Object.values(N),molecule:h.molecule}}function vt(e,r,t,i){for(let n of e){let{meta:s,dataClass:o="",dataType:l="",info:a}=n,c=Number.parseInt(String(a.BLOCKID),10);s.MOLFILE?Zn(String(s.MOLFILE),r,c):n.jcampCS&&Gn(n,r,c),Yn(o,l)&&Hn(r,n,e,i),he(n)&&t.push(n)}}function Yn(e,r){return e?.toLowerCase().includes("assignments")&&r?.toLowerCase().includes("assignments")}function Hn(e,r,t,i){let n=Ot(r,t,{spectraData:e,logger:i.logger,name:i.name});if(e.assignmentsByBlocks||(e.assignmentsByBlocks={}),n){let{spectraBlockIDs:s}=n;for(let o of s)e.assignmentsByBlocks[o]=n}}function Gn(e,r,t){r.molecules||(r.molecules=[]);let i=Vn(e,{OCL:Jn}),n=Y(i?.molfile||"");n.length>0&&r.molecules.push({id:wt(),blockId:t,...n[0]})}function Zn(e,r,t){r.molecules||(r.molecules=[]);let i=Y(String(e));r.molecules.push({id:wt(),blockId:t,...i[0]})}import{generateID as Jt}from"@zakodium/nmrium-core";import{matrixMinMaxZ as Vt,reimPhaseCorrection as 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 r.comments=t.filter(i=>i.startsWith("$$")).map(i=>i.replace(/^\$\$\s*/,"")),r.headersFromComments=ti(r.comments),r.data=t.filter(i=>!i.startsWith("$$")).map(te),r.multiplets=ei(r),r}function ei(e,r={}){let{logger:t}=r,i=e.data[0].map((a,c)=>c).filter(a=>e.data.every(c=>Number.isNaN(c[a])||Number.isNaN(Number(c[a]))));if(t?.trace(`Parsing JCAMP-DX assignment: stringColumnIndexes: ${i.join(",")}`),i.length===0)return t?.warn("Parsing JCAMP-DX assignment: No string columns found. 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Skipping parsing of assignment."),[];return Kn(e.data.map(a=>a.length))>s.length&&t?.warn("Some assignments are containing more values than headers"),e.data.map(a=>{let c={};for(let f=0;f<s.length;f++){let m=s[f];c[Qn[m]||m]=a[f]}return c})}function ti(e){return e.map(r=>r.split(":")[0].trim()).filter(r=>r.length>0)}function qt(e,r={}){let{logger:t}=r,i=kt(e),n={multiplets:[],comments:i.comments};for(let s of i.multiplets){let{id:o,from:l,to:a,delta:c,integration:f,nbAtoms:m,multiplicity:b}=s,u={id:o,js:[],multiplicity:"",...ni({from:l,to:a,delta:c,integration:f,nbAtoms:m})};if(typeof s.js=="string"){let y=s.js.split(/\s+/).map(Number.parseFloat),g=0,p=ri(b).map(F=>{let N=(F?.multiplicity||1)-1;return g+=N,{value:F.value,multiplicity:F?.multiplicity,js:y.slice(g-N,g)}}),d=p.reduce((F,N)=>F+(N.multiplicity?N.multiplicity-1:0),0);y.length!==d&&t?.warn(`The number of j values (${y.length}) is not equal to the sum of the multiplicities - 1 (${d})`);let h=[];for(let F of p){if(F.js.every(N=>N===F.js[0])){h.push(F);continue}if(F.multiplicity!==F.js.length+1){h.push(F);continue}for(let N=0;N<F.multiplicity-1;N++)h.push({value:"d",multiplicity:2,js:[F.js[N]]})}h.sort((F,N)=>N.js[0]-F.js[0]),u.js=h.map(F=>({coupling:F.js[0],multiplicity:F.value}))}typeof s.assignment=="string"&&(u.assignment=si(s.assignment)),typeof s.multiplicity=="string"&&(u.multiplicity=s.multiplicity),n.multiplets.push(u)}return n}function ni(e){let r={};for(let t in e){let i=e[t],n=typeof i=="number"?i:Number.parseFloat(i);Number.isNaN(n)||(r[t]=n)}return r}var ii={quot:'"',apos:"'",comma:",",amp:"&",lpar:"(",rpar:")",lt:"<",gt:">",colon:":",semi:";"};function si(e){return e.replaceAll(/&(\w+);/gi,(r,t)=>ii[t.toLowerCase()]||r)}function Bt(e){let r=e.split(/\r?\n/).filter(i=>i.trim()!==""),t=[];for(let i of r)if(i.startsWith("(")){let[n,s,o]=te(i).map(Number.parseFloat);t.push({id:n,x:s,y:o})}return t}function _t(e,r={}){let t={};if(!e["OBSERVED MULTIPLETS"])return[];let 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ls(e.readInt16()),this.index=e.readInt16(),this.mode=new ps(e.readInt16()),this.ctCount=e.readInt32(),this.lpVal=e.readFloat32(),this.rpVal=e.readFloat32(),this.lvl=e.readFloat32(),this.tlt=e.readFloat32(),this.data=ds(e,r)}};function ds(e,r){let{np:t,nTraces:i,status:{isFloat32:n,isInt32:s}}=r;return n?Ge(e,i,t,"readFloat32"):s?Ge(e,i,t,"readInt32"):Ge(e,i,t,"readInt16")}function Ge(e,r,t,i){let n=[],s;i==="readFloat32"?s={re:new Float32Array(t/2),im:new Float32Array(t/2)}:i==="readInt32"?s={re:new Int32Array(t/2),im:new Int32Array(t/2)}:s={re:new Int16Array(t/2),im:new Int16Array(t/2)};for(let o=0;o<r;o++){for(let l=0;l<t;l+=2)s.re[l>>>1]=e[i](),s.im[l>>>1]=e[i]();n[o]=s}return n}var gs=class{nBlocks;nTraces;np;eBytes;tBytes;bBytes;version;status;nBlockHeaders;constructor(e){e.offset=0,this.nBlocks=e.readInt32(),this.nTraces=e.readInt32(),this.np=e.readInt32(),this.eBytes=e.readInt32(),this.tBytes=e.readInt32(),this.bBytes=e.readInt32(),this.version=new us(e.readInt16()),this.status=new ms(e.readInt16()),this.nBlockHeaders=e.readInt32()}},hs=class{name;subType;basicType;maxValue;minValue;stepSize;gGroup;dGroup;protection;active;intptr;constructor(e){let r=e.split(" ");this.name=r[0],this.subType=Number.parseInt(r[1],10),this.basicType=Number.parseInt(r[2],10),this.maxValue=Number.parseFloat(r[3]),this.minValue=Number.parseFloat(r[4]),this.stepSize=Number.parseFloat(r[5]),this.gGroup=Number.parseInt(r[6],10),this.dGroup=Number.parseInt(r[7],10),this.protection=Number.parseInt(r[8],10),this.active=Number.parseInt(r[9],10),this.intptr=Number.parseInt(r[10],10)}};function ys(e){let r=[],t=new cs(e.readChars(e.length));for(;t.index<t.length-1;){let i=[],n=[],s=new hs(t.readLine()),o=t.readLine();if(s.basicType!==0){if(s.basicType===1)i=o.split(" ").slice(1).map(c=>Number.parseFloat(c));else if(s.basicType===2){i=o.split('"').slice(1,2);let c=Number.parseInt(o.split(" ")[0],10);for(;c>1;)i.push(t.readLine().split('"')[1]),c--}}let l=t.readLine(),a=Number.parseInt(l.split(" ")[0],10);a!==0&&(s.basicType===1?n=l.split(" ").slice(1):s.basicType===2&&(n=l.split('"').filter((c,f)=>f%2===1))),r.push({...s,values:i,enumerable:a,enumerables:n})}return r}async function Nr(e){let r={};function t(a,c){return a.then(f=>{r[c]=f})}let i=[];for(let a of e)switch(a.name.toLowerCase()){case"fid":{i.push(t(a.arrayBuffer(),"fidB"));break}case"procpar":{i.push(t(a.arrayBuffer(),"procparB"));break}default:break}if(await Promise.all(i),!r.fidB||!r.procparB)throw new RangeError("fid and procpar must exist.");let n=new v(r.fidB);as(n);let s=new gs(n);if(s.nBlocks!==1)throw new Error("We currently do not support 2D varian spectra ");let o=ys(new v(r.procparB)),l;for(let a of o)if(a.name==="at"){l=a.values[0];break}if(typeof l!="number")throw new Error("acquisition time parameter must exist and be a number.");{let a=os({from:0,to:l,length:s.np/2,distribution:"uniform"}),c=new fs(n,s);return{meta:s,fid:c,procpar:o,x:a}}}import{FileCollection as Ns}from"filelist-utils";import{isAnyArray as Ds}from"is-any-array";import{xMultiply as Ps}from"ml-spectra-processing";import{normalizeNucleus as bs}from"nmr-processing";function Dr(e,r){let{meta:t,procpar:i}=e,n={};for(let h of i)n[h.name]=h.values;let s={},o={},{np:l,solvent:a,sfrq:c,reffrq:f,temp:m,rp:b,sw:u,rfl:y,rfp:g}=n;D(s,"numberOfPoints",l&&Number(_(l))/2),D(s,"solvent",_(a)),D(s,"originFrequency",_(c)),D(s,"baseFrequency",_(f)),(Number.isNaN(s.originFrequency)||s.originFrequency===0)&&(s.originFrequency=400,r?.warn("The frequency could not be determined and was set to 400MHz")),D(s,"temperature",_(m)),D(s,"phc0",b&&Number(b[0])),D(o,"rfl",y&&Number(_(y))),D(o,"rfp",g&&Number(_(g))),D(o,"sw",u&&Number(_(u)));for(let h in o){let F=o[h];Array.isArray(F)&&F.length===1&&(o[h]=F[0])}if(!("baseFrequency"in s)&&"originFrequency"in s){let h=Number.parseFloat(s.originFrequency);if(["sw","rfl","rfp"].every(F=>F in o)){let{sw:F=1,rfl:N=1,rfp:M=1}=Fs(o,["sw","rfl","rfp"]);D(s,"baseFrequency",h-(F/2-N+M)/1e6)}else D(s,"baseFrequency",h)}let{baseFrequency:p,originFrequency:d}=s;D(s,"frequencyOffset",(d-p)*1e6),D(s,"spectralWidth",u&&Number(u[0])/s.baseFrequency);for(let h in s)s[h].length===1&&(s[h]=s[h][0]);return n.tn&&(s.nucleus=n.tn.map(bs)),s.dimension=1,s.isFid=!t.status.isSpectrum,{info:s,meta:{...o,...Pr(t),...n}}}function _(e){return e&&(Array.isArray(e)?e[0]:e)}function Fs(e,r){let t={};for(let i of r){let n=e[i];n&&typeof n=="number"&&(t[i]=n)}return t}function Pr(e){let r={};for(let t of Object.keys(e)){let i=e[t];typeof i=="object"&&i!==null&&i.constructor&&i.constructor!==Object?r[t]=Pr(i):r[t]=i}return r}function Ar(e){let r={},t=new Set(e.files.map(i=>i.relativePath));for(let i of e){let n=i.name.toLowerCase();if(n.match(/^(?:fid|procpar|text|log)$/)){if(n.match(/^(?:fid|text|log)$/)){let l=i.relativePath.replace(/(?:fid|text|log)$/,"procpar");if(!t.has(l))continue}let s=i.relativePath.split("/"),o=s.slice(0,-1).join("/");r[o]||(r[o]={name:s.at(-2),files:[]}),r[o].files.push(i)}}return Object.values(r)}async function Mr(e,r={}){let{keepSource:t,logger:i}=r,n=Ar(e);i&&i.debug(`Found ${Object.keys(n).length} varian experiments`);let s=[],o={spectra:[],molecules:[]};for(let a of n){let{name:c,files:f}=a,m=new Ns(f),b=Nr(m).then(u=>{let{info:y,meta:g}=Dr(u),p=u.fid.data[0],d=Ds(p.im),h={data:{...p,x:u.x},meta:g,info:{isComplex:d,name:c,...y},display:{name:c}};if(y.isFid&&d){let{im:F}=h.data;Ps(F,-1,{output:F})}f&&t&&(h.sourceSelector={files:f.map(F=>F.relativePath)}),o.spectra.push(h)});s.push(b)}let l=await Promise.allSettled(s);for(let a=0;a<l.length;a++){let c=l[a];if(c.status==="rejected"&&c.reason){let f=n[a].name;i?.warn(`Varian data: ${f}, fails with: ${c.reason}`)}}return o.spectra.length>0&&i?.info(`Loaded ${o.spectra.length} spectra from Varian files`),Ss(o)}var Ae=class{id="@zakodium/nmrium-core-plugins#VarianLoaderPlugin";version=1;migrations=[];onReadProcess;constructor(){this.onReadProcess={onFiles:this.onReadProcessFiles}}onReadProcessFiles=(r,t)=>{let{keepSource:i,logger:n}=t??{};return Mr(r,{keepSource:i,logger:n})}};function Ze(){return new Ae}function Ms(e,r=[]){return[Je(e),Ze(),Be(),ze(),Ve(),Ye(),He(),Xe(),Oe()].concat(r)}function xs(){let e=new As;return e.registerPlugins(Ms(e)),e}import{getOneIfArray as Rr}from"@zakodium/nmrium-core";import{from1DNMRVariables as Rs}from"convert-to-jcamp";function xr(e,r){return e.filters.find(t=>t.name===r)}function Is(e,r={}){let{info:t,meta:i,data:n}=e,{onlyReal:s=!1}=r,{isFid:o,spectralWidth:l}=t,a=Rr(t.baseFrequency||t.originFrequency),{x:c,re:f,im:m}=n,b=new Float64Array(f),u=!s&&m?new Float64Array(m):void 0,y={};re(y,"SW",l),re(y,"BF1",a);let g=xr(e,"fft")?.enabled,p={originFrequency:t.originFrequency,dataType:!t.isFid||g?"NMR SPECTRUM":"NMR FID",dataClass:!s&&m?"NTUPLES":"XYDATA"};if(o){let F=e.filters.find(N=>N.name==="digitalFilter");if(F&&!g){let{value:{digitalFilterValue:N},enabled:M}=F;if(M){let S=Math.floor(N);b.set(f.slice(f.length-S)),b.set(f.slice(0,f.length-S),S),m&&u&&(u.set(m.slice(m.length-S)),u.set(m.slice(0,m.length-S),S))}}re(p,"decim",t.decim),re(p,"dspfvs",t.dspfvs),re(p,"digitalFilter",t.digitalFilter)}let d={xyEncoding:"DIFDUP",info:{...t,...p},meta:{...i,...y}},h={x:{data:c,label:t.isFid?"TIME":"FREQUENCY",units:t.isFid?"second":"HZ",symbol:"X"},r:{data:b,label:`${t.isFid?"FID":"SPECTRUM"}/REAL`,units:"ARBITRARY UNITS",symbol:"R"}};return u&&(h.i={data:u,label:`${t.isFid?"FID":"SPECTRUM"}/IMAG`,units:"ARBITRARY UNITS",symbol:"I"}),Rs(h,d)}function re(e,r,t){t!==void 0&&(e[r]=Rr(t))}export{ie as AutoPostProcessingPlugin,ge as BrukerLoaderPlugin,be as JCAMPDXLoaderPlugin,Fe as JEOLLoaderPlugin,Se as MolfileLoaderPlugin,Ne as NMReDATALoaderPlugin,De as SDFLoaderPlugin,Pe as SMILESLoaderPlugin,Ae as VarianLoaderPlugin,Oe as autoPostProcessing,Be as brukerLoader,xs as default,xs as init,ze as jcampDXLoader,Xe as jeolLoader,Ve as molfileLoader,Je as nmreDATALoader,Zt as processJCAMPDX,hr as readSDF,br as readSMILES,Ms as recommended,Ye as sdfLoader,He as smilesLoader,Is as spectrum1DToJCAMPDX,Ze as varianLoader};
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package/package.json
CHANGED
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@@ -1,6 +1,6 @@
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1
1
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{
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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.
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3
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+
"version": "0.1.4",
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4
4
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"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
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"license": "CC-BY-NC-SA-4.0",
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@@ -29,9 +29,10 @@
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},
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"devDependencies": {
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31
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"@types/lodash.merge": "^4.6.9",
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32
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-
"@types/node": "^22.15.
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32
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+
"@types/node": "^22.15.31",
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33
33
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"@zakodium/bruker-parser": "^0.0.0",
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34
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"@zakodium/jeol-parser": "^0.0.0",
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35
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+
"@zakodium/nmr-types": "^0.0.1",
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35
36
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"@zakodium/varian-parser": "^0.0.0",
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36
37
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"bruker-data-test": "^0.5.4",
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"esbuild": "^0.25.5",
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@@ -39,13 +40,13 @@
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40
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"jcamp-data-test": "^1.0.0",
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41
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"jeol-data-test": "^0.5.2",
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41
42
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"jest-matcher-deep-close-to": "^3.0.2",
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42
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-
"msw": "^2.
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43
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+
"msw": "^2.10.2",
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44
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"nmredata-data-test": "^0.4.0",
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45
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"rimraf": "^6.0.1",
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45
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-
"vitest": "^3.
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46
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+
"vitest": "^3.2.3"
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},
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"dependencies": {
|
|
48
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-
"@zakodium/nmrium-core": "^0.1.
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49
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+
"@zakodium/nmrium-core": "^0.1.3",
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49
50
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"cheminfo-types": "^1.8.1",
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|
50
51
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"convert-to-jcamp": "^5.4.11",
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51
52
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"filelist-utils": "^1.11.3",
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@@ -55,7 +56,7 @@
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56
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"linear-sum-assignment": "^1.0.7",
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"lodash.merge": "^4.6.2",
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57
58
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"ml-spectra-processing": "^14.12.0",
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58
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-
"nmr-processing": "^
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59
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+
"nmr-processing": "^19.0.0",
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"nmredata": "^1.0.1",
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|
60
61
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"openchemlib": "^9.2.0",
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62
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"openchemlib-utils": "^8.1.1",
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