Merge pull request #145 from NFDI4Chem/auto-processing-1d-proton-carbon

feat: auto processing 1d proton and carbon

Author: vcnainala

package-lock.json

@@ -16,6 +16,7 @@
     "@emotion/react": "^11.11.1",
     "filelist-utils": "^1.10.2",
     "nmr-load-save": "^0.18.0",
+    "nmr-processing": "^10.0.7",
     "nmrium": "^0.43.1-pre.1692874523",
     "react-science": "^0.26.2",
     "vite-plugin-pwa": "^0.16.4"
@@ -60,4 +61,4 @@
     "typescript": "^5.2.2",
     "vite": "^4.4.9"
   }
-}
+}

package.json

@@ -1,11 +1,11 @@
 import { NMRium, NMRiumData, NMRiumRef, NMRiumChangeCb } from 'nmrium';
 import { useEffect, useState, useCallback, CSSProperties, useRef } from 'react';
+import { RootLayout } from 'react-science/ui';
 
 import events from './events';
 import { useLoadSpectra } from './hooks/useLoadSpectra';
 import { usePreferences } from './hooks/usePreferences';
 import { useWhiteList } from './hooks/useWhiteList';
-import { RootLayout } from 'react-science/ui';
 import AboutUsModal from './modal/AboutUsModal';
 
 const styles: Record<'container' | 'loadingContainer', CSSProperties> = {

src/NMRiumWrapper.tsx

@@ -8,6 +8,7 @@ import {
 import { useCallback, useMemo, useState } from 'react';
 
 import events from '../events';
+import { appendFilters } from '../utilities/appendFilters';
 import { getFileNameFromURL } from '../utilities/getFileNameFromURL';
 import { isArrayOfString } from '../utilities/isArrayOfString';
 
@@ -49,12 +50,18 @@ export function useLoadSpectra() {
         if ('urls' in options) {
           if (isArrayOfString(options.urls)) {
             const result = await loadSpectraFromURLs(options.urls);
+            if (result?.spectra) {
+              appendFilters(result?.spectra);
+            }
             setData(result as NMRiumData);
           } else {
             throw new Error('The input must be a valid urls array of string[]');
           }
         } else if ('files' in options) {
           const result = await loadSpectraFromFiles(options.files);
+          if (result?.spectra) {
+            appendFilters(result?.spectra);
+          }
           setData(result as NMRiumData);
         }
       } catch (error: unknown) {

src/hooks/useLoadSpectra.ts

@@ -1,6 +1,7 @@
 /** @jsxImportSource @emotion/react */
 import { css } from '@emotion/react';
 import { Modal, useOnOff } from 'react-science/ui';
+
 import versionInfo from '../versionInfo';
 
 const styles = css`

src/modal/AboutUsModal.tsx

@@ -0,0 +1,121 @@
+import { Spectrum } from 'nmr-load-save';
+import { BaseFilter, Filter, Filters, Nucleus } from 'nmr-processing';
+
+const ConfigOnLoadProcessing: Partial<Record<Nucleus, BaseFilter[]>> = {
+  '1H': [
+    {
+      name: Filters.digitalFilter.id,
+      label: Filters.digitalFilter.name,
+      value: {},
+      flag: true,
+    },
+    {
+      name: Filters.apodization.id,
+      label: Filters.apodization.name,
+      value: {},
+      flag: false,
+    },
+    {
+      name: Filters.zeroFilling.id,
+      label: Filters.zeroFilling.name,
+      value: {},
+      flag: true,
+    },
+    {
+      name: Filters.fft.id,
+      label: Filters.fft.name,
+      value: {},
+      flag: true,
+    },
+    {
+      name: Filters.phaseCorrection.id,
+      label: Filters.phaseCorrection.name,
+
+      value: {},
+      flag: true,
+    },
+  ],
+  '13C': [
+    {
+      name: Filters.digitalFilter.id,
+      label: Filters.digitalFilter.name,
+
+      value: {},
+      flag: true,
+    },
+    {
+      name: Filters.apodization.id,
+      label: Filters.apodization.name,
+      value: {},
+      flag: true,
+    },
+    {
+      name: Filters.zeroFilling.id,
+      label: Filters.zeroFilling.name,
+
+      value: {},
+      flag: true,
+    },
+    {
+      name: Filters.fft.id,
+      label: Filters.fft.name,
+
+      value: {},
+      flag: true,
+    },
+    {
+      name: Filters.phaseCorrection.id,
+      label: Filters.phaseCorrection.name,
+
+      value: {},
+      flag: true,
+    },
+  ],
+};
+
+function nucleusToString(nucleus: string | string[]) {
+  return typeof nucleus === 'string' ? nucleus : nucleus.join(',');
+}
+
+interface filterFiltersOptions {
+  digitalFilter?: number;
+}
+
+function mapFilters(
+  onLoadfilters: BaseFilter[],
+  options: filterFiltersOptions,
+) {
+  const { digitalFilter } = options;
+  const filters: BaseFilter[] = [];
+
+  for (let filter of onLoadfilters) {
+    if (
+      (!digitalFilter && filter.name === Filters.digitalFilter.id) ||
+      !filter.flag
+    ) {
+      continue;
+    }
+    const isDeleteAllow = !(filter.name === Filters.digitalFilter.id);
+    filter = { ...filter, isDeleteAllow };
+    filters.push(filter);
+  }
+  return filters;
+}
+
+export function appendFilters(spectra: Spectrum[]) {
+  for (const spectrum of spectra) {
+    const {
+      info: { nucleus, isFid, digitalFilter },
+      filters,
+    } = spectrum;
+    const hasFilters = filters.length > 0;
+    if (isFid && !hasFilters) {
+      const n = nucleusToString(nucleus);
+      const onLoadfilters: BaseFilter[] = ConfigOnLoadProcessing?.[n] || [];
+      if (onLoadfilters.length > 0) {
+        const autofilters = mapFilters(onLoadfilters, { digitalFilter });
+        spectrum.filters = autofilters as Filter[];
+      }
+    }
+  }
+}