jcampconverter 8.2.3 → 8.3.0
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/lib/convert.d.ts +12 -4
- package/lib/convert.d.ts.map +1 -1
- package/lib/convert.js +23 -11
- package/lib/convert.js.map +1 -1
- package/lib-esm/convert.d.ts +12 -4
- package/lib-esm/convert.d.ts.map +1 -1
- package/lib-esm/convert.js +23 -11
- package/lib-esm/convert.js.map +1 -1
- package/package.json +11 -11
- package/src/convert.js +24 -11
package/lib/convert.d.ts
CHANGED
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@@ -29,9 +29,19 @@
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* @property {number[]} [max]
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* @property {string[]} [nucleus]
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*/
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+
/**
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* @typedef { Record<string, any> } Spectrum
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* @property {Record<string, number[]>} [data]
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* @property {number} [firstX]
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* @property {number} [lastX]
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* @property {number} [deltaX]
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* @property {number} [yFactor]
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* @property {number} [xFactor]
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* @property {number} [nbPoints]
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*/
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/**
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*
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-
* @typedef {
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* @typedef {object} Entry
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* @property {Spectrum[]} spectra
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* @property {Ntuples} ntuples
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* @property {object} meta
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@@ -117,6 +127,7 @@ export type Ntuples = {
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max?: number[] | undefined;
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nucleus?: string[] | undefined;
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};
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+
export type Spectrum = Record<string, any>;
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export type Entry = {
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spectra: Spectrum[];
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ntuples: Ntuples;
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@@ -133,7 +144,4 @@ export type ConvertResult = {
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entries: object[];
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flatten: Entry[];
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};
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-
declare class Spectrum {
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-
}
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-
export {};
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//# sourceMappingURL=convert.d.ts.map
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package/lib/convert.d.ts.map
CHANGED
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@@ -1 +1 @@
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1
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-
{"version":3,"file":"convert.d.ts","sourceRoot":"","sources":["../src/convert.js"],"names":[],"mappings":"
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1
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+
{"version":3,"file":"convert.d.ts","sourceRoot":"","sources":["../src/convert.js"],"names":[],"mappings":"AA8BA;;;;;;;;;;;;;;GAcG;AAEH;;;;;;;;;;;;;;;GAeG;AAEH;;;;;;;;;GASG;AAEH;;;;;;;;;;;GAWG;AAEH;;;;;;;GAOG;AAEH;;;;;;GAMG;AAEH,+BALW,MAAM,GAAC,WAAW,GAAC,UAAU,yCAE3B,aAAa,CAmSzB;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;uBAxUa,OAAO,MAAM,EAAE,GAAG,CAAC;;aAanB,QAAQ,EAAE;aACV,OAAO;UACP,MAAM;SACN,MAAM;;;;;;;eAUL,MAAM,EAAE,GAAG,OAAO;UAClB,MAAM,EAAE;aACR,MAAM,EAAE;aACR,KAAK,EAAE"}
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package/lib/convert.js
CHANGED
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@@ -17,8 +17,6 @@ const prepareSpectrum_1 = __importDefault(require("./prepareSpectrum"));
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const profiling_1 = __importDefault(require("./profiling"));
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// the following RegExp can only be used for XYdata, some peakTables have values with a "E-5" ...
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const ntuplesSeparatorRegExp = /[ \t]*,[ \t]*/;
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-
class Spectrum {
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}
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const defaultOptions = {
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keepRecordsRegExp: /^$/,
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canonicDataLabels: true,
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@@ -63,9 +61,19 @@ const defaultOptions = {
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* @property {number[]} [max]
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* @property {string[]} [nucleus]
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*/
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/**
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* @typedef { Record<string, any> } Spectrum
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* @property {Record<string, number[]>} [data]
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* @property {number} [firstX]
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* @property {number} [lastX]
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* @property {number} [deltaX]
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* @property {number} [yFactor]
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* @property {number} [xFactor]
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* @property {number} [nbPoints]
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*/
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/**
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*
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-
* @typedef {
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* @typedef {object} Entry
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* @property {Spectrum[]} spectra
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* @property {Ntuples} ntuples
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* @property {object} meta
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@@ -104,7 +112,7 @@ function convert(jcamp, options = {}) {
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let tmpResult = { children: [] };
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let currentEntry = tmpResult;
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let parentsStack = [];
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let spectrum =
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let spectrum = {};
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if (typeof jcamp !== 'string') {
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throw new TypeError('the JCAMP should be a string');
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}
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@@ -135,8 +143,10 @@ function convert(jcamp, options = {}) {
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else if (infos[1] &&
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(infos[1].indexOf('XYDATA') || infos[0].indexOf('++') > 0)) {
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canonicDataLabel = 'XYDATA';
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spectrum.
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-
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if (spectrum.nbPoints) {
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spectrum.deltaX =
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(spectrum.lastX - spectrum.firstX) / (spectrum.nbPoints - 1);
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}
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}
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}
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}
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@@ -146,15 +156,17 @@ function convert(jcamp, options = {}) {
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// well apparently we should still consider it is a PEAK TABLE if there are no '++' after
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if (dataValue.match(/.*\+\+.*/)) {
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// ex: (X++(Y..Y))
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spectrum.
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-
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if (spectrum.nbPoints) {
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spectrum.deltaX =
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(spectrum.lastX - spectrum.firstX) / (spectrum.nbPoints - 1);
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}
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(0, fastParseXYData_1.default)(spectrum, dataValue, result);
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}
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else {
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(0, parsePeakTable_1.default)(spectrum, dataValue, result);
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}
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currentEntry.spectra.push(spectrum);
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spectrum =
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spectrum = {};
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}
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continue;
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}
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@@ -163,7 +175,7 @@ function convert(jcamp, options = {}) {
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(0, prepareSpectrum_1.default)(spectrum);
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(0, parsePeakTable_1.default)(spectrum, dataValue, result);
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currentEntry.spectra.push(spectrum);
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spectrum =
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spectrum = {};
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}
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continue;
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}
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@@ -174,7 +186,7 @@ function convert(jcamp, options = {}) {
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(0, parseXYA_1.default)(spectrum, dataValue);
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}
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currentEntry.spectra.push(spectrum);
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spectrum =
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spectrum = {};
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}
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continue;
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}
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package/lib/convert.js.map
CHANGED
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@@ -1 +1 @@
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1
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-
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+
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|
package/lib-esm/convert.d.ts
CHANGED
|
@@ -29,9 +29,19 @@
|
|
|
29
29
|
* @property {number[]} [max]
|
|
30
30
|
* @property {string[]} [nucleus]
|
|
31
31
|
*/
|
|
32
|
+
/**
|
|
33
|
+
* @typedef { Record<string, any> } Spectrum
|
|
34
|
+
* @property {Record<string, number[]>} [data]
|
|
35
|
+
* @property {number} [firstX]
|
|
36
|
+
* @property {number} [lastX]
|
|
37
|
+
* @property {number} [deltaX]
|
|
38
|
+
* @property {number} [yFactor]
|
|
39
|
+
* @property {number} [xFactor]
|
|
40
|
+
* @property {number} [nbPoints]
|
|
41
|
+
*/
|
|
32
42
|
/**
|
|
33
43
|
*
|
|
34
|
-
* @typedef {
|
|
44
|
+
* @typedef {object} Entry
|
|
35
45
|
* @property {Spectrum[]} spectra
|
|
36
46
|
* @property {Ntuples} ntuples
|
|
37
47
|
* @property {object} meta
|
|
@@ -117,6 +127,7 @@ export type Ntuples = {
|
|
|
117
127
|
max?: number[] | undefined;
|
|
118
128
|
nucleus?: string[] | undefined;
|
|
119
129
|
};
|
|
130
|
+
export type Spectrum = Record<string, any>;
|
|
120
131
|
export type Entry = {
|
|
121
132
|
spectra: Spectrum[];
|
|
122
133
|
ntuples: Ntuples;
|
|
@@ -133,7 +144,4 @@ export type ConvertResult = {
|
|
|
133
144
|
entries: object[];
|
|
134
145
|
flatten: Entry[];
|
|
135
146
|
};
|
|
136
|
-
declare class Spectrum {
|
|
137
|
-
}
|
|
138
|
-
export {};
|
|
139
147
|
//# sourceMappingURL=convert.d.ts.map
|
package/lib-esm/convert.d.ts.map
CHANGED
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"convert.d.ts","sourceRoot":"","sources":["../src/convert.js"],"names":[],"mappings":"
|
|
1
|
+
{"version":3,"file":"convert.d.ts","sourceRoot":"","sources":["../src/convert.js"],"names":[],"mappings":"AA8BA;;;;;;;;;;;;;;GAcG;AAEH;;;;;;;;;;;;;;;GAeG;AAEH;;;;;;;;;GASG;AAEH;;;;;;;;;;;GAWG;AAEH;;;;;;;GAOG;AAEH;;;;;;GAMG;AAEH,+BALW,MAAM,GAAC,WAAW,GAAC,UAAU,yCAE3B,aAAa,CAmSzB;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;uBAxUa,OAAO,MAAM,EAAE,GAAG,CAAC;;aAanB,QAAQ,EAAE;aACV,OAAO;UACP,MAAM;SACN,MAAM;;;;;;;eAUL,MAAM,EAAE,GAAG,OAAO;UAClB,MAAM,EAAE;aACR,MAAM,EAAE;aACR,KAAK,EAAE"}
|
package/lib-esm/convert.js
CHANGED
|
@@ -11,8 +11,6 @@ import prepareSpectrum from './prepareSpectrum';
|
|
|
11
11
|
import profiling from './profiling';
|
|
12
12
|
// the following RegExp can only be used for XYdata, some peakTables have values with a "E-5" ...
|
|
13
13
|
const ntuplesSeparatorRegExp = /[ \t]*,[ \t]*/;
|
|
14
|
-
class Spectrum {
|
|
15
|
-
}
|
|
16
14
|
const defaultOptions = {
|
|
17
15
|
keepRecordsRegExp: /^$/,
|
|
18
16
|
canonicDataLabels: true,
|
|
@@ -57,9 +55,19 @@ const defaultOptions = {
|
|
|
57
55
|
* @property {number[]} [max]
|
|
58
56
|
* @property {string[]} [nucleus]
|
|
59
57
|
*/
|
|
58
|
+
/**
|
|
59
|
+
* @typedef { Record<string, any> } Spectrum
|
|
60
|
+
* @property {Record<string, number[]>} [data]
|
|
61
|
+
* @property {number} [firstX]
|
|
62
|
+
* @property {number} [lastX]
|
|
63
|
+
* @property {number} [deltaX]
|
|
64
|
+
* @property {number} [yFactor]
|
|
65
|
+
* @property {number} [xFactor]
|
|
66
|
+
* @property {number} [nbPoints]
|
|
67
|
+
*/
|
|
60
68
|
/**
|
|
61
69
|
*
|
|
62
|
-
* @typedef {
|
|
70
|
+
* @typedef {object} Entry
|
|
63
71
|
* @property {Spectrum[]} spectra
|
|
64
72
|
* @property {Ntuples} ntuples
|
|
65
73
|
* @property {object} meta
|
|
@@ -98,7 +106,7 @@ export function convert(jcamp, options = {}) {
|
|
|
98
106
|
let tmpResult = { children: [] };
|
|
99
107
|
let currentEntry = tmpResult;
|
|
100
108
|
let parentsStack = [];
|
|
101
|
-
let spectrum =
|
|
109
|
+
let spectrum = {};
|
|
102
110
|
if (typeof jcamp !== 'string') {
|
|
103
111
|
throw new TypeError('the JCAMP should be a string');
|
|
104
112
|
}
|
|
@@ -129,8 +137,10 @@ export function convert(jcamp, options = {}) {
|
|
|
129
137
|
else if (infos[1] &&
|
|
130
138
|
(infos[1].indexOf('XYDATA') || infos[0].indexOf('++') > 0)) {
|
|
131
139
|
canonicDataLabel = 'XYDATA';
|
|
132
|
-
spectrum.
|
|
133
|
-
|
|
140
|
+
if (spectrum.nbPoints) {
|
|
141
|
+
spectrum.deltaX =
|
|
142
|
+
(spectrum.lastX - spectrum.firstX) / (spectrum.nbPoints - 1);
|
|
143
|
+
}
|
|
134
144
|
}
|
|
135
145
|
}
|
|
136
146
|
}
|
|
@@ -140,15 +150,17 @@ export function convert(jcamp, options = {}) {
|
|
|
140
150
|
// well apparently we should still consider it is a PEAK TABLE if there are no '++' after
|
|
141
151
|
if (dataValue.match(/.*\+\+.*/)) {
|
|
142
152
|
// ex: (X++(Y..Y))
|
|
143
|
-
spectrum.
|
|
144
|
-
|
|
153
|
+
if (spectrum.nbPoints) {
|
|
154
|
+
spectrum.deltaX =
|
|
155
|
+
(spectrum.lastX - spectrum.firstX) / (spectrum.nbPoints - 1);
|
|
156
|
+
}
|
|
145
157
|
fastParseXYData(spectrum, dataValue, result);
|
|
146
158
|
}
|
|
147
159
|
else {
|
|
148
160
|
parsePeakTable(spectrum, dataValue, result);
|
|
149
161
|
}
|
|
150
162
|
currentEntry.spectra.push(spectrum);
|
|
151
|
-
spectrum =
|
|
163
|
+
spectrum = {};
|
|
152
164
|
}
|
|
153
165
|
continue;
|
|
154
166
|
}
|
|
@@ -157,7 +169,7 @@ export function convert(jcamp, options = {}) {
|
|
|
157
169
|
prepareSpectrum(spectrum);
|
|
158
170
|
parsePeakTable(spectrum, dataValue, result);
|
|
159
171
|
currentEntry.spectra.push(spectrum);
|
|
160
|
-
spectrum =
|
|
172
|
+
spectrum = {};
|
|
161
173
|
}
|
|
162
174
|
continue;
|
|
163
175
|
}
|
|
@@ -168,7 +180,7 @@ export function convert(jcamp, options = {}) {
|
|
|
168
180
|
parseXYA(spectrum, dataValue);
|
|
169
181
|
}
|
|
170
182
|
currentEntry.spectra.push(spectrum);
|
|
171
|
-
spectrum =
|
|
183
|
+
spectrum = {};
|
|
172
184
|
}
|
|
173
185
|
continue;
|
|
174
186
|
}
|
package/lib-esm/convert.js.map
CHANGED
|
@@ -1 +1 @@
|
|
|
1
|
-
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|
package/package.json
CHANGED
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
{
|
|
2
2
|
"name": "jcampconverter",
|
|
3
|
-
"version": "8.
|
|
3
|
+
"version": "8.3.0",
|
|
4
4
|
"description": "Parse and convert JCAMP data",
|
|
5
5
|
"main": "lib/index.js",
|
|
6
6
|
"module": "lib-esm/index.js",
|
|
@@ -52,24 +52,24 @@
|
|
|
52
52
|
},
|
|
53
53
|
"homepage": "https://github.com/cheminfo/jcampconverter#readme",
|
|
54
54
|
"devDependencies": {
|
|
55
|
-
"@types/jest": "^27.
|
|
55
|
+
"@types/jest": "^27.4.1",
|
|
56
56
|
"benchmark": "^2.1.4",
|
|
57
57
|
"cheminfo-build": "^1.1.11",
|
|
58
|
-
"eslint": "^8.
|
|
59
|
-
"eslint-config-cheminfo-typescript": "^10.
|
|
58
|
+
"eslint": "^8.11.0",
|
|
59
|
+
"eslint-config-cheminfo-typescript": "^10.4.0",
|
|
60
60
|
"esm": "^3.2.25",
|
|
61
|
-
"jest": "^27.
|
|
61
|
+
"jest": "^27.5.1",
|
|
62
62
|
"jest-matcher-deep-close-to": "^3.0.2",
|
|
63
|
-
"jscpd": "^3.4.
|
|
64
|
-
"prettier": "^2.
|
|
63
|
+
"jscpd": "^3.4.5",
|
|
64
|
+
"prettier": "^2.6.0",
|
|
65
65
|
"rimraf": "^3.0.2",
|
|
66
|
-
"ts-jest": "^27.1.
|
|
67
|
-
"typescript": "^4.
|
|
66
|
+
"ts-jest": "^27.1.3",
|
|
67
|
+
"typescript": "^4.6.2"
|
|
68
68
|
},
|
|
69
69
|
"dependencies": {
|
|
70
70
|
"dynamic-typing": "^0.1.3",
|
|
71
71
|
"ensure-string": "^1.1.0",
|
|
72
|
-
"ml-array-median": "^1.1.
|
|
73
|
-
"nmr-processing": "^
|
|
72
|
+
"ml-array-median": "^1.1.6",
|
|
73
|
+
"nmr-processing": "^7.1.0"
|
|
74
74
|
}
|
|
75
75
|
}
|
package/src/convert.js
CHANGED
|
@@ -14,8 +14,6 @@ import profiling from './profiling';
|
|
|
14
14
|
// the following RegExp can only be used for XYdata, some peakTables have values with a "E-5" ...
|
|
15
15
|
const ntuplesSeparatorRegExp = /[ \t]*,[ \t]*/;
|
|
16
16
|
|
|
17
|
-
class Spectrum {}
|
|
18
|
-
|
|
19
17
|
const defaultOptions = {
|
|
20
18
|
keepRecordsRegExp: /^$/,
|
|
21
19
|
canonicDataLabels: true,
|
|
@@ -63,9 +61,20 @@ const defaultOptions = {
|
|
|
63
61
|
* @property {string[]} [nucleus]
|
|
64
62
|
*/
|
|
65
63
|
|
|
64
|
+
/**
|
|
65
|
+
* @typedef { Record<string, any> } Spectrum
|
|
66
|
+
* @property {Record<string, number[]>} [data]
|
|
67
|
+
* @property {number} [firstX]
|
|
68
|
+
* @property {number} [lastX]
|
|
69
|
+
* @property {number} [deltaX]
|
|
70
|
+
* @property {number} [yFactor]
|
|
71
|
+
* @property {number} [xFactor]
|
|
72
|
+
* @property {number} [nbPoints]
|
|
73
|
+
*/
|
|
74
|
+
|
|
66
75
|
/**
|
|
67
76
|
*
|
|
68
|
-
* @typedef {
|
|
77
|
+
* @typedef {object} Entry
|
|
69
78
|
* @property {Spectrum[]} spectra
|
|
70
79
|
* @property {Ntuples} ntuples
|
|
71
80
|
* @property {object} meta
|
|
@@ -111,7 +120,7 @@ export function convert(jcamp, options = {}) {
|
|
|
111
120
|
let currentEntry = tmpResult;
|
|
112
121
|
let parentsStack = [];
|
|
113
122
|
|
|
114
|
-
let spectrum =
|
|
123
|
+
let spectrum = {};
|
|
115
124
|
|
|
116
125
|
if (typeof jcamp !== 'string') {
|
|
117
126
|
throw new TypeError('the JCAMP should be a string');
|
|
@@ -151,8 +160,10 @@ export function convert(jcamp, options = {}) {
|
|
|
151
160
|
(infos[1].indexOf('XYDATA') || infos[0].indexOf('++') > 0)
|
|
152
161
|
) {
|
|
153
162
|
canonicDataLabel = 'XYDATA';
|
|
154
|
-
spectrum.
|
|
155
|
-
|
|
163
|
+
if (spectrum.nbPoints) {
|
|
164
|
+
spectrum.deltaX =
|
|
165
|
+
(spectrum.lastX - spectrum.firstX) / (spectrum.nbPoints - 1);
|
|
166
|
+
}
|
|
156
167
|
}
|
|
157
168
|
}
|
|
158
169
|
}
|
|
@@ -163,15 +174,17 @@ export function convert(jcamp, options = {}) {
|
|
|
163
174
|
// well apparently we should still consider it is a PEAK TABLE if there are no '++' after
|
|
164
175
|
if (dataValue.match(/.*\+\+.*/)) {
|
|
165
176
|
// ex: (X++(Y..Y))
|
|
166
|
-
spectrum.
|
|
167
|
-
|
|
177
|
+
if (spectrum.nbPoints) {
|
|
178
|
+
spectrum.deltaX =
|
|
179
|
+
(spectrum.lastX - spectrum.firstX) / (spectrum.nbPoints - 1);
|
|
180
|
+
}
|
|
168
181
|
|
|
169
182
|
fastParseXYData(spectrum, dataValue, result);
|
|
170
183
|
} else {
|
|
171
184
|
parsePeakTable(spectrum, dataValue, result);
|
|
172
185
|
}
|
|
173
186
|
currentEntry.spectra.push(spectrum);
|
|
174
|
-
spectrum =
|
|
187
|
+
spectrum = {};
|
|
175
188
|
}
|
|
176
189
|
continue;
|
|
177
190
|
} else if (canonicDataLabel === 'PEAKTABLE') {
|
|
@@ -179,7 +192,7 @@ export function convert(jcamp, options = {}) {
|
|
|
179
192
|
prepareSpectrum(spectrum);
|
|
180
193
|
parsePeakTable(spectrum, dataValue, result);
|
|
181
194
|
currentEntry.spectra.push(spectrum);
|
|
182
|
-
spectrum =
|
|
195
|
+
spectrum = {};
|
|
183
196
|
}
|
|
184
197
|
continue;
|
|
185
198
|
}
|
|
@@ -190,7 +203,7 @@ export function convert(jcamp, options = {}) {
|
|
|
190
203
|
parseXYA(spectrum, dataValue);
|
|
191
204
|
}
|
|
192
205
|
currentEntry.spectra.push(spectrum);
|
|
193
|
-
spectrum =
|
|
206
|
+
spectrum = {};
|
|
194
207
|
}
|
|
195
208
|
continue;
|
|
196
209
|
}
|