nmr-processing 6.0.4 → 6.0.8

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.
@@ -53,6 +53,8 @@ function peaksToRanges(data, peakList, options = {}) {
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  frequency,
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  nucleus,
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  };
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+ if (peakList.length === 0)
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+ return [];
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  if (data.x[0] > data.x[1]) {
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  data.x = data.x.reverse();
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  data.y = data.y.reverse();
@@ -163,7 +165,6 @@ function peaksToRanges(data, peakList, options = {}) {
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  }
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  if (joinOverlapRanges)
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  ranges = (0, joinRanges_1.joinRanges)(ranges);
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- // return new Ranges(ranges);
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  return ranges;
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  }
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  exports.peaksToRanges = peaksToRanges;
@@ -1 +1 @@
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- 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1
+ 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@@ -4,14 +4,14 @@ exports.joinRanges = void 0;
4
4
  function joinRanges(ranges) {
5
5
  ranges.sort((a, b) => a.from - b.from);
6
6
  for (let i = 0; i < ranges.length - 1; i++) {
7
- if (ranges[i].to > ranges[i + 1].from) {
8
- const currentRange = ranges[i];
9
- const nextRange = ranges[i + i];
10
- ranges[i].to = Math.max(ranges[i + 1].to, ranges[i].to);
7
+ const currentRange = ranges[i];
8
+ const nextRange = ranges[i + 1];
9
+ if (currentRange.to > nextRange.from) {
10
+ currentRange.to = Math.max(nextRange.to, currentRange.to);
11
11
  if (currentRange.signals && nextRange.signals) {
12
12
  currentRange.signals = currentRange.signals.concat(nextRange.signals);
13
13
  }
14
- if (currentRange.integration) {
14
+ if (currentRange.integration !== undefined) {
15
15
  currentRange.integration += nextRange.integration || 0;
16
16
  }
17
17
  ranges.splice(i + 1, 1);
@@ -1 +1 @@
1
- {"version":3,"file":"joinRanges.js","sourceRoot":"","sources":["../../../src/peaks/util/joinRanges.ts"],"names":[],"mappings":";;;AAEA,SAAgB,UAAU,CAAC,MAAkB;IAC3C,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,IAAI,GAAG,CAAC,CAAC,IAAI,CAAC,CAAC;IACvC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,IAAI,MAAM,CAAC,CAAC,CAAC,CAAC,EAAE,GAAG,MAAM,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,IAAI,EAAE;YACrC,MAAM,YAAY,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;YAC/B,MAAM,SAAS,GAAG,MAAM,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;YAChC,MAAM,CAAC,CAAC,CAAC,CAAC,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,MAAM,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,MAAM,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC;YACxD,IAAI,YAAY,CAAC,OAAO,IAAI,SAAS,CAAC,OAAO,EAAE;gBAC7C,YAAY,CAAC,OAAO,GAAG,YAAY,CAAC,OAAO,CAAC,MAAM,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC;aACvE;YACD,IAAI,YAAY,CAAC,WAAW,EAAE;gBAC5B,YAAY,CAAC,WAAW,IAAI,SAAS,CAAC,WAAW,IAAI,CAAC,CAAC;aACxD;YACD,MAAM,CAAC,MAAM,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,CAAC;YACxB,CAAC,EAAE,CAAC;SACL;KACF;IACD,OAAO,MAAM,CAAC;AAChB,CAAC;AAlBD,gCAkBC"}
1
+ {"version":3,"file":"joinRanges.js","sourceRoot":"","sources":["../../../src/peaks/util/joinRanges.ts"],"names":[],"mappings":";;;AAEA,SAAgB,UAAU,CAAC,MAAkB;IAC3C,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,IAAI,GAAG,CAAC,CAAC,IAAI,CAAC,CAAC;IAEvC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,MAAM,YAAY,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;QAC/B,MAAM,SAAS,GAAG,MAAM,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;QAEhC,IAAI,YAAY,CAAC,EAAE,GAAG,SAAS,CAAC,IAAI,EAAE;YACpC,YAAY,CAAC,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,SAAS,CAAC,EAAE,EAAE,YAAY,CAAC,EAAE,CAAC,CAAC;YAC1D,IAAI,YAAY,CAAC,OAAO,IAAI,SAAS,CAAC,OAAO,EAAE;gBAC7C,YAAY,CAAC,OAAO,GAAG,YAAY,CAAC,OAAO,CAAC,MAAM,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC;aACvE;YACD,IAAI,YAAY,CAAC,WAAW,KAAK,SAAS,EAAE;gBAC1C,YAAY,CAAC,WAAW,IAAI,SAAS,CAAC,WAAW,IAAI,CAAC,CAAC;aACxD;YACD,MAAM,CAAC,MAAM,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,CAAC;YACxB,CAAC,EAAE,CAAC;SACL;KACF;IAED,OAAO,MAAM,CAAC;AAChB,CAAC;AArBD,gCAqBC"}
@@ -7,7 +7,7 @@ function signals2DToZ(signals, options = {}) {
7
7
  const peaks = signals.reduce((acc, { x, y }) => {
8
8
  acc.x.push(x.delta);
9
9
  acc.y.push(y.delta);
10
- acc.z.push(100);
10
+ acc.z.push(1e6);
11
11
  return acc;
12
12
  }, { x: [], y: [], z: [] });
13
13
  width = ensureXYNumber(width);
@@ -8,6 +8,8 @@ function xyAutoPeaksPicking(data, options = {}) {
8
8
  if (from !== undefined && to !== undefined) {
9
9
  data = (0, ml_spectra_processing_1.xyExtract)(data, { zones: [{ from, to }] });
10
10
  }
11
+ if (data.x.length < sgOptions.windowSize)
12
+ return [];
11
13
  const cutOff = getCutOff(data.y, { noiseLevel, useSanPlot, thresholdFactor });
12
14
  let getPeakOptions = {
13
15
  shape,
@@ -1 +1 @@
1
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1
+ {"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":";;;AACA,mCAA4D;AAO5D,iEAI+B;AAqD/B,SAAgB,kBAAkB,CAChC,IAAY,EACZ,UAAqC,EAAE;IAEvC,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,UAAU,EACV,eAAe,GAAG,CAAC,EACnB,WAAW,GAAG,IAAI,EAClB,UAAU,GAAG,OAAO,EACpB,UAAU,GAAG,KAAK,EAClB,OAAO,GAAG,IAAI,EACd,QAAQ,GAAG,KAAK,EAChB,WAAW,GAAG,CAAC,EACf,gBAAgB,GAAG,IAAI,EACvB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,EAC5B,YAAY,GAAG,EAAE,IAAI,EAAE,IAAI,EAAE,EAC7B,UAAU,GAAG,IAAI,EACjB,YAAY,GAAG,KAAK,EACpB,SAAS,GAAG,EAAE,UAAU,EAAE,CAAC,EAAE,UAAU,EAAE,CAAC,EAAE,GAC7C,GAAG,OAAO,CAAC;IAEZ,IAAI,IAAI,KAAK,SAAS,IAAI,EAAE,KAAK,SAAS,EAAE;QAC1C,IAAI,GAAG,IAAA,iCAAS,EAAC,IAAI,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC;KACnD;IACD,IAAI,IAAI,CAAC,CAAC,CAAC,MAAM,GAAG,SAAS,CAAC,UAAU;QAAE,OAAO,EAAE,CAAC;IAEpD,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,CAAC,CAAC;IAE9E,IAAI,cAAc,GAAwB;QACxC,KAAK;QACL,UAAU;QACV,QAAQ;QACR,WAAW;QACX,SAAS;QACT,WAAW;QACX,UAAU;QACV,UAAU,EAAE,MAAM,CAAC,QAAQ;QAC3B,OAAO;QACP,YAAY;QACZ,gBAAgB;KACjB,CAAC;IAEF,IAAI,KAAK,GAAG,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;IAE9C,IAAI,YAAY,EAAE;QAChB,cAAc,CAAC,UAAU,GAAG,MAAM,CAAC,QAAQ,CAAC;QAC5C,KAAK,CAAC,IAAI,CAAC,GAAG,gBAAgB,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC,CAAC;KACvD;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAnDD,gDAmDC;AAED,SAAS,WAAW,CAAC,IAAY,EAAE,OAA4B;IAC7D,MAAM,EACJ,KAAK,EACL,UAAU,EACV,QAAQ,EACR,WAAW,EACX,SAAS,EACT,WAAW,EACX,UAAU,EACV,UAAU,EACV,OAAO,EACP,YAAY,EACZ,gBAAgB,GACjB,GAAG,OAAO,CAAC;IAEZ,IAAI,QAAQ,GAAG,IAAA,YAAG,EAAC,IAAI,EAAE;QACvB,KAAK;QACL,SAAS;QACT,WAAW;QACX,UAAU;QACV,OAAO;QACP,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,UAAU,EAAE;QACd,QAAQ,GAAG,IAAA,uBAAc,EAAC,IAAI,EAAE,QAAQ,EAAE;YACxC,UAAU;YACV,UAAU;YACV,KAAK;YACL,YAAY;SACb,CAAC,CAAC;KACJ;IAED,IAAI,QAAQ,EAAE;QACZ,QAAQ,GAAG,IAAA,sBAAa,EAAC,IAAI,EAAE,QAAQ,EAAE;YACvC,KAAK;YACL,WAAW;YACX,YAAY;SACb,CAAC,CAAC;KACJ;IAED,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,gBAAgB,CAAC,IAAY,EAAE,OAA4B;IAClE,IAAI,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,IAAI,CAAC;IACpB,IAAI,aAAa,GAAG,IAAI,YAAY,CAAC,IAAI,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC;IACpD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,aAAa,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC7C,aAAa,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;KAC9B;IAED,IAAI,QAAQ,GAAG,WAAW,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,aAAa,EAAE,EAAE,OAAO,CAAC,CAAC;IAE7D,KAAK,MAAM,IAAI,IAAI,QAAQ,EAAE;QAC3B,IAAI,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC;KACd;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,SAAS,CAAC,IAA6B,EAAE,OAAyB;IACzE,MAAM,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,GAAG,OAAO,CAAC;IAE5D,MAAM,YAAY,GAAG,CAAC,UAAkB,EAAE,EAAE,CAC1C,OAAO,UAAU,KAAK,QAAQ;QAC5B,CAAC,CAAC,EAAE,QAAQ,EAAE,UAAU,EAAE,QAAQ,EAAE,CAAC,UAAU,EAAE;QACjD,CAAC,CAAC,UAAU,CAAC;IAEjB,IAAI,UAAU,EAAE;QACd,OAAO,YAAY,CAAC,UAAU,CAAC,CAAC;KACjC;SAAM;QACL,OAAO,UAAU;YACf,CAAC,CAAC,IAAA,qCAAa,EAAC,IAAI,EAAE,EAAE,SAAS,EAAE,eAAe,EAAE,CAAC;YACrD,CAAC,CAAC,YAAY,CAAC,IAAA,uCAAe,EAAC,IAAI,CAAC,GAAG,eAAe,CAAC,CAAC;KAC3D;AACH,CAAC"}
@@ -47,6 +47,8 @@ export function peaksToRanges(data, peakList, options = {}) {
47
47
  frequency,
48
48
  nucleus,
49
49
  };
50
+ if (peakList.length === 0)
51
+ return [];
50
52
  if (data.x[0] > data.x[1]) {
51
53
  data.x = data.x.reverse();
52
54
  data.y = data.y.reverse();
@@ -157,7 +159,6 @@ export function peaksToRanges(data, peakList, options = {}) {
157
159
  }
158
160
  if (joinOverlapRanges)
159
161
  ranges = joinRanges(ranges);
160
- // return new Ranges(ranges);
161
162
  return ranges;
162
163
  }
163
164
  /**
@@ -1 +1 @@
1
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@@ -1,14 +1,14 @@
1
1
  export function joinRanges(ranges) {
2
2
  ranges.sort((a, b) => a.from - b.from);
3
3
  for (let i = 0; i < ranges.length - 1; i++) {
4
- if (ranges[i].to > ranges[i + 1].from) {
5
- const currentRange = ranges[i];
6
- const nextRange = ranges[i + i];
7
- ranges[i].to = Math.max(ranges[i + 1].to, ranges[i].to);
4
+ const currentRange = ranges[i];
5
+ const nextRange = ranges[i + 1];
6
+ if (currentRange.to > nextRange.from) {
7
+ currentRange.to = Math.max(nextRange.to, currentRange.to);
8
8
  if (currentRange.signals && nextRange.signals) {
9
9
  currentRange.signals = currentRange.signals.concat(nextRange.signals);
10
10
  }
11
- if (currentRange.integration) {
11
+ if (currentRange.integration !== undefined) {
12
12
  currentRange.integration += nextRange.integration || 0;
13
13
  }
14
14
  ranges.splice(i + 1, 1);
@@ -1 +1 @@
1
- {"version":3,"file":"joinRanges.js","sourceRoot":"","sources":["../../../src/peaks/util/joinRanges.ts"],"names":[],"mappings":"AAEA,MAAM,UAAU,UAAU,CAAC,MAAkB;IAC3C,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,IAAI,GAAG,CAAC,CAAC,IAAI,CAAC,CAAC;IACvC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,IAAI,MAAM,CAAC,CAAC,CAAC,CAAC,EAAE,GAAG,MAAM,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,IAAI,EAAE;YACrC,MAAM,YAAY,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;YAC/B,MAAM,SAAS,GAAG,MAAM,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;YAChC,MAAM,CAAC,CAAC,CAAC,CAAC,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,MAAM,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,MAAM,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC;YACxD,IAAI,YAAY,CAAC,OAAO,IAAI,SAAS,CAAC,OAAO,EAAE;gBAC7C,YAAY,CAAC,OAAO,GAAG,YAAY,CAAC,OAAO,CAAC,MAAM,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC;aACvE;YACD,IAAI,YAAY,CAAC,WAAW,EAAE;gBAC5B,YAAY,CAAC,WAAW,IAAI,SAAS,CAAC,WAAW,IAAI,CAAC,CAAC;aACxD;YACD,MAAM,CAAC,MAAM,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,CAAC;YACxB,CAAC,EAAE,CAAC;SACL;KACF;IACD,OAAO,MAAM,CAAC;AAChB,CAAC"}
1
+ {"version":3,"file":"joinRanges.js","sourceRoot":"","sources":["../../../src/peaks/util/joinRanges.ts"],"names":[],"mappings":"AAEA,MAAM,UAAU,UAAU,CAAC,MAAkB;IAC3C,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,IAAI,GAAG,CAAC,CAAC,IAAI,CAAC,CAAC;IAEvC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,MAAM,YAAY,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;QAC/B,MAAM,SAAS,GAAG,MAAM,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;QAEhC,IAAI,YAAY,CAAC,EAAE,GAAG,SAAS,CAAC,IAAI,EAAE;YACpC,YAAY,CAAC,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,SAAS,CAAC,EAAE,EAAE,YAAY,CAAC,EAAE,CAAC,CAAC;YAC1D,IAAI,YAAY,CAAC,OAAO,IAAI,SAAS,CAAC,OAAO,EAAE;gBAC7C,YAAY,CAAC,OAAO,GAAG,YAAY,CAAC,OAAO,CAAC,MAAM,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC;aACvE;YACD,IAAI,YAAY,CAAC,WAAW,KAAK,SAAS,EAAE;gBAC1C,YAAY,CAAC,WAAW,IAAI,SAAS,CAAC,WAAW,IAAI,CAAC,CAAC;aACxD;YACD,MAAM,CAAC,MAAM,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,CAAC;YACxB,CAAC,EAAE,CAAC;SACL;KACF;IAED,OAAO,MAAM,CAAC;AAChB,CAAC"}
@@ -4,7 +4,7 @@ export function signals2DToZ(signals, options = {}) {
4
4
  const peaks = signals.reduce((acc, { x, y }) => {
5
5
  acc.x.push(x.delta);
6
6
  acc.y.push(y.delta);
7
- acc.z.push(100);
7
+ acc.z.push(1e6);
8
8
  return acc;
9
9
  }, { x: [], y: [], z: [] });
10
10
  width = ensureXYNumber(width);
@@ -5,6 +5,8 @@ export function xyAutoPeaksPicking(data, options = {}) {
5
5
  if (from !== undefined && to !== undefined) {
6
6
  data = xyExtract(data, { zones: [{ from, to }] });
7
7
  }
8
+ if (data.x.length < sgOptions.windowSize)
9
+ return [];
8
10
  const cutOff = getCutOff(data.y, { noiseLevel, useSanPlot, thresholdFactor });
9
11
  let getPeakOptions = {
10
12
  shape,
@@ -1 +1 @@
1
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1
+ {"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,GAAG,EAAE,cAAc,EAAE,aAAa,EAAE,MAAM,QAAQ,CAAC;AAO5D,OAAO,EACL,SAAS,EACT,aAAa,EACb,eAAe,GAChB,MAAM,uBAAuB,CAAC;AAqD/B,MAAM,UAAU,kBAAkB,CAChC,IAAY,EACZ,UAAqC,EAAE;IAEvC,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,UAAU,EACV,eAAe,GAAG,CAAC,EACnB,WAAW,GAAG,IAAI,EAClB,UAAU,GAAG,OAAO,EACpB,UAAU,GAAG,KAAK,EAClB,OAAO,GAAG,IAAI,EACd,QAAQ,GAAG,KAAK,EAChB,WAAW,GAAG,CAAC,EACf,gBAAgB,GAAG,IAAI,EACvB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,EAC5B,YAAY,GAAG,EAAE,IAAI,EAAE,IAAI,EAAE,EAC7B,UAAU,GAAG,IAAI,EACjB,YAAY,GAAG,KAAK,EACpB,SAAS,GAAG,EAAE,UAAU,EAAE,CAAC,EAAE,UAAU,EAAE,CAAC,EAAE,GAC7C,GAAG,OAAO,CAAC;IAEZ,IAAI,IAAI,KAAK,SAAS,IAAI,EAAE,KAAK,SAAS,EAAE;QAC1C,IAAI,GAAG,SAAS,CAAC,IAAI,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC;KACnD;IACD,IAAI,IAAI,CAAC,CAAC,CAAC,MAAM,GAAG,SAAS,CAAC,UAAU;QAAE,OAAO,EAAE,CAAC;IAEpD,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,CAAC,CAAC;IAE9E,IAAI,cAAc,GAAwB;QACxC,KAAK;QACL,UAAU;QACV,QAAQ;QACR,WAAW;QACX,SAAS;QACT,WAAW;QACX,UAAU;QACV,UAAU,EAAE,MAAM,CAAC,QAAQ;QAC3B,OAAO;QACP,YAAY;QACZ,gBAAgB;KACjB,CAAC;IAEF,IAAI,KAAK,GAAG,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;IAE9C,IAAI,YAAY,EAAE;QAChB,cAAc,CAAC,UAAU,GAAG,MAAM,CAAC,QAAQ,CAAC;QAC5C,KAAK,CAAC,IAAI,CAAC,GAAG,gBAAgB,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC,CAAC;KACvD;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAED,SAAS,WAAW,CAAC,IAAY,EAAE,OAA4B;IAC7D,MAAM,EACJ,KAAK,EACL,UAAU,EACV,QAAQ,EACR,WAAW,EACX,SAAS,EACT,WAAW,EACX,UAAU,EACV,UAAU,EACV,OAAO,EACP,YAAY,EACZ,gBAAgB,GACjB,GAAG,OAAO,CAAC;IAEZ,IAAI,QAAQ,GAAG,GAAG,CAAC,IAAI,EAAE;QACvB,KAAK;QACL,SAAS;QACT,WAAW;QACX,UAAU;QACV,OAAO;QACP,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,UAAU,EAAE;QACd,QAAQ,GAAG,cAAc,CAAC,IAAI,EAAE,QAAQ,EAAE;YACxC,UAAU;YACV,UAAU;YACV,KAAK;YACL,YAAY;SACb,CAAC,CAAC;KACJ;IAED,IAAI,QAAQ,EAAE;QACZ,QAAQ,GAAG,aAAa,CAAC,IAAI,EAAE,QAAQ,EAAE;YACvC,KAAK;YACL,WAAW;YACX,YAAY;SACb,CAAC,CAAC;KACJ;IAED,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,gBAAgB,CAAC,IAAY,EAAE,OAA4B;IAClE,IAAI,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,IAAI,CAAC;IACpB,IAAI,aAAa,GAAG,IAAI,YAAY,CAAC,IAAI,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC;IACpD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,aAAa,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC7C,aAAa,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;KAC9B;IAED,IAAI,QAAQ,GAAG,WAAW,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,aAAa,EAAE,EAAE,OAAO,CAAC,CAAC;IAE7D,KAAK,MAAM,IAAI,IAAI,QAAQ,EAAE;QAC3B,IAAI,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC;KACd;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,SAAS,CAAC,IAA6B,EAAE,OAAyB;IACzE,MAAM,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,GAAG,OAAO,CAAC;IAE5D,MAAM,YAAY,GAAG,CAAC,UAAkB,EAAE,EAAE,CAC1C,OAAO,UAAU,KAAK,QAAQ;QAC5B,CAAC,CAAC,EAAE,QAAQ,EAAE,UAAU,EAAE,QAAQ,EAAE,CAAC,UAAU,EAAE;QACjD,CAAC,CAAC,UAAU,CAAC;IAEjB,IAAI,UAAU,EAAE;QACd,OAAO,YAAY,CAAC,UAAU,CAAC,CAAC;KACjC;SAAM;QACL,OAAO,UAAU;YACf,CAAC,CAAC,aAAa,CAAC,IAAI,EAAE,EAAE,SAAS,EAAE,eAAe,EAAE,CAAC;YACrD,CAAC,CAAC,YAAY,CAAC,eAAe,CAAC,IAAI,CAAC,GAAG,eAAe,CAAC,CAAC;KAC3D;AACH,CAAC"}
package/package.json CHANGED
@@ -1,6 +1,6 @@
1
1
  {
2
2
  "name": "nmr-processing",
3
- "version": "6.0.4",
3
+ "version": "6.0.8",
4
4
  "description": "Pure functions allowing to process NMR spectra.",
5
5
  "main": "./lib/index.js",
6
6
  "module": "./lib-esm/index.js",
@@ -41,13 +41,13 @@
41
41
  "@types/jest": "^27.4.0",
42
42
  "cheminfo-build": "^1.1.11",
43
43
  "cheminfo-types": "^0.9.1",
44
- "eslint": "^8.7.0",
44
+ "eslint": "^8.8.0",
45
45
  "eslint-config-cheminfo-typescript": "^10.3.0",
46
46
  "jest": "^27.4.7",
47
47
  "jest-matcher-deep-close-to": "^3.0.2",
48
48
  "md5": "^2.3.0",
49
49
  "ml-array-median": "^1.1.6",
50
- "nmr-xy-testdata": "^0.2.1",
50
+ "nmr-xy-testdata": "^0.5.0",
51
51
  "openchemlib": "^7.4.3",
52
52
  "prettier": "^2.5.1",
53
53
  "rimraf": "^3.0.2",
@@ -70,12 +70,12 @@
70
70
  "ml-matrix": "^6.8.2",
71
71
  "ml-matrix-convolution": "^1.0.0",
72
72
  "ml-matrix-peaks-finder": "^1.0.0",
73
- "ml-peak-shape-generator": "^4.0.1",
73
+ "ml-peak-shape-generator": "^4.0.2",
74
74
  "ml-simple-clustering": "^0.1.0",
75
75
  "ml-sparse-matrix": "^2.1.0",
76
- "ml-spectra-processing": "^8.1.0",
76
+ "ml-spectra-processing": "^9.0.0",
77
77
  "ml-tree-set": "^0.1.1",
78
78
  "openchemlib-utils": "^1.8.0",
79
- "spectrum-generator": "^6.0.2"
79
+ "spectrum-generator": "^6.0.3"
80
80
  }
81
81
  }
@@ -138,6 +138,8 @@ export function peaksToRanges(
138
138
  nucleus,
139
139
  };
140
140
 
141
+ if (peakList.length === 0) return [];
142
+
141
143
  if (data.x[0] > data.x[1]) {
142
144
  data.x = data.x.reverse();
143
145
  data.y = data.y.reverse();
@@ -258,7 +260,6 @@ export function peaksToRanges(
258
260
  }
259
261
 
260
262
  if (joinOverlapRanges) ranges = joinRanges(ranges);
261
- // return new Ranges(ranges);
262
263
  return ranges;
263
264
  }
264
265
 
@@ -2,20 +2,23 @@ import type { NMRRange } from '../../xy/NMRRange';
2
2
 
3
3
  export function joinRanges(ranges: NMRRange[]) {
4
4
  ranges.sort((a, b) => a.from - b.from);
5
+
5
6
  for (let i = 0; i < ranges.length - 1; i++) {
6
- if (ranges[i].to > ranges[i + 1].from) {
7
- const currentRange = ranges[i];
8
- const nextRange = ranges[i + i];
9
- ranges[i].to = Math.max(ranges[i + 1].to, ranges[i].to);
7
+ const currentRange = ranges[i];
8
+ const nextRange = ranges[i + 1];
9
+
10
+ if (currentRange.to > nextRange.from) {
11
+ currentRange.to = Math.max(nextRange.to, currentRange.to);
10
12
  if (currentRange.signals && nextRange.signals) {
11
13
  currentRange.signals = currentRange.signals.concat(nextRange.signals);
12
14
  }
13
- if (currentRange.integration) {
15
+ if (currentRange.integration !== undefined) {
14
16
  currentRange.integration += nextRange.integration || 0;
15
17
  }
16
18
  ranges.splice(i + 1, 1);
17
19
  i--;
18
20
  }
19
21
  }
22
+
20
23
  return ranges;
21
24
  }
@@ -44,7 +44,7 @@ export function signals2DToZ(
44
44
  (acc, { x, y }) => {
45
45
  acc.x.push(x.delta);
46
46
  acc.y.push(y.delta);
47
- acc.z.push(100);
47
+ acc.z.push(1e6);
48
48
  return acc;
49
49
  },
50
50
  { x: [], y: [], z: [] },
@@ -89,6 +89,7 @@ export function xyAutoPeaksPicking(
89
89
  if (from !== undefined && to !== undefined) {
90
90
  data = xyExtract(data, { zones: [{ from, to }] });
91
91
  }
92
+ if (data.x.length < sgOptions.windowSize) return [];
92
93
 
93
94
  const cutOff = getCutOff(data.y, { noiseLevel, useSanPlot, thresholdFactor });
94
95