jcampconverter 9.0.2 → 9.0.3
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/README.md +1 -1
- package/lib/convert.js +1 -1
- package/lib/convert.js.map +1 -1
- package/lib/parse/parseXYA.d.ts.map +1 -1
- package/lib/parse/parseXYA.js +41 -7
- package/lib/parse/parseXYA.js.map +1 -1
- package/lib-esm/convert.js +1 -1
- package/lib-esm/convert.js.map +1 -1
- package/lib-esm/parse/parseXYA.d.ts.map +1 -1
- package/lib-esm/parse/parseXYA.js +41 -7
- package/lib-esm/parse/parseXYA.js.map +1 -1
- package/package.json +13 -11
- package/src/convert.js +1 -1
- package/src/parse/parseXYA.js +42 -8
package/README.md
CHANGED
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@@ -96,7 +96,7 @@ npm run benchmark
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[npm-url]: https://npmjs.org/package/jcampconverter
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[codecov-image]: https://img.shields.io/codecov/c/github/cheminfo/jcampconverter.svg
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[codecov-url]: https://codecov.io/gh/cheminfo/jcampconverter
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-
[ci-image]: https://github.com/cheminfo/jcampconverter/workflows/Node.js%20CI/badge.svg?branch=
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+
[ci-image]: https://github.com/cheminfo/jcampconverter/workflows/Node.js%20CI/badge.svg?branch=main
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[ci-url]: https://github.com/cheminfo/jcampconverter/actions?query=workflow%3A%22Node.js+CI%22
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[download-image]: https://img.shields.io/npm/dm/jcampconverter.svg
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[download-url]: https://npmjs.org/package/jcampconverter
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package/lib/convert.js
CHANGED
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@@ -182,7 +182,7 @@ function convert(jcamp, options = {}) {
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}
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if (canonicDataLabel === 'PEAKASSIGNMENTS') {
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if (options.wantXY) {
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-
if (dataValue.match(/.*(
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185
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+
if (dataValue.match(/.*([^A-Z]*).*/)) {
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// ex: (XYA)
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(0, parseXYA_1.default)(spectrum, dataValue);
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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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1
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+
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AAC,CAAC;aAC3B;iBAAM;gBACL,MAAM,CAAC,KAAK,CAAC,GAAG,KAAK,CAAC;aACvB;SACF;KACF;IAED,IAAA,mBAAS,EAAC,MAAM,EAAE,kBAAkB,EAAE,OAAO,CAAC,CAAC;IAE/C,IAAA,wBAAc,EAAC,WAAW,EAAE,MAAM,EAAE,OAAO,CAAC,CAAC;IAE7C,IAAA,mBAAS,EAAC,MAAM,EAAE,YAAY,EAAE,OAAO,CAAC,CAAC;IAEzC;;;;MAIE;IACF,MAAM,CAAC,OAAO,GAAG,SAAS,CAAC,QAAQ,CAAC;IACpC,MAAM,CAAC,OAAO,GAAG,WAAW,CAAC;IAE7B,OAAO,MAAM,CAAC;AAChB,CAAC;AAhSD,0BAgSC"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"parseXYA.d.ts","sourceRoot":"","sources":["../../src/parse/parseXYA.js"],"names":[],"mappings":"
|
|
1
|
+
{"version":3,"file":"parseXYA.d.ts","sourceRoot":"","sources":["../../src/parse/parseXYA.js"],"names":[],"mappings":"AAcA,kEAmCC"}
|
package/lib/parse/parseXYA.js
CHANGED
|
@@ -1,16 +1,50 @@
|
|
|
1
1
|
"use strict";
|
|
2
|
+
/*
|
|
3
|
+
(5.4.4) ##РЕАК ASSIGNMENTS= (STRING). List
|
|
4
|
+
of peak assignments for components or functional groups
|
|
5
|
+
in the forms ##РЕАК ASSIGNMENTS= (ХУА),
|
|
6
|
+
(XYW А), (ХУМА), (XYMW А). Each entry is surrounded Ьу parentheses and starts а new line. У, W (peak
|
|
7
|
+
width), and М (multiplicity) values are optional. The
|
|
8
|
+
symbol А stands for а string detailing the assignment
|
|
9
|
+
and must Ье enclosed Ьу angle brackets. If the peak width
|
|
10
|
+
value is included, then the function used to calculate the
|
|
11
|
+
peak width must Ье detailed in а $$ comment on the
|
|
12
|
+
line(s) below ##PEAKASSIGNMENTS=. Priority OPTIONAL. N.B.: ##РЕАК ASSIGNMENTS= is the preferred method of transmitting peak information when
|
|
13
|
+
the assignments are known.
|
|
14
|
+
*/
|
|
2
15
|
Object.defineProperty(exports, "__esModule", { value: true });
|
|
3
16
|
function parseXYA(spectrum, value) {
|
|
4
|
-
let removeSymbolRegExp = /(\(+|\)+|<+|>+|\s+)/g;
|
|
5
17
|
spectrum.isXYAdata = true;
|
|
6
|
-
|
|
7
|
-
let currentData = { x: [], y: [] };
|
|
18
|
+
const currentData = {};
|
|
8
19
|
spectrum.data = currentData;
|
|
9
|
-
let lines = value.split(
|
|
20
|
+
let lines = value.split(/\r?\n/);
|
|
21
|
+
const variables = lines[0]
|
|
22
|
+
.replace(/^.*?([A-Z]+).*$/, '$1')
|
|
23
|
+
.split('')
|
|
24
|
+
.map((variable) => variable.toLowerCase());
|
|
10
25
|
for (let i = 1; i < lines.length; i++) {
|
|
11
|
-
|
|
12
|
-
|
|
13
|
-
|
|
26
|
+
const fields = lines[i].replace(/^\((.*)\)$/, '$1').split(/ *, */);
|
|
27
|
+
for (let j = 0; j < variables.length; j++) {
|
|
28
|
+
let value = fields[j];
|
|
29
|
+
switch (variables[j]) {
|
|
30
|
+
case 'x':
|
|
31
|
+
case 'y':
|
|
32
|
+
case 'w':
|
|
33
|
+
value = Number.parseFloat(value);
|
|
34
|
+
break;
|
|
35
|
+
case 'a':
|
|
36
|
+
value = value.replace(/^<(.*)>$/, '$1');
|
|
37
|
+
break;
|
|
38
|
+
case 'm':
|
|
39
|
+
break;
|
|
40
|
+
default:
|
|
41
|
+
continue;
|
|
42
|
+
}
|
|
43
|
+
if (!currentData[variables[j]]) {
|
|
44
|
+
currentData[variables[j]] = [];
|
|
45
|
+
}
|
|
46
|
+
currentData[variables[j]].push(value);
|
|
47
|
+
}
|
|
14
48
|
}
|
|
15
49
|
}
|
|
16
50
|
exports.default = parseXYA;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"parseXYA.js","sourceRoot":"","sources":["../../src/parse/parseXYA.js"],"names":[],"mappings":";;
|
|
1
|
+
{"version":3,"file":"parseXYA.js","sourceRoot":"","sources":["../../src/parse/parseXYA.js"],"names":[],"mappings":";AAAA;;;;;;;;;;;;GAYG;;AAEH,SAAwB,QAAQ,CAAC,QAAQ,EAAE,KAAK;IAC9C,QAAQ,CAAC,SAAS,GAAG,IAAI,CAAC;IAC1B,MAAM,WAAW,GAAG,EAAE,CAAC;IACvB,QAAQ,CAAC,IAAI,GAAG,WAAW,CAAC;IAE5B,IAAI,KAAK,GAAG,KAAK,CAAC,KAAK,CAAC,OAAO,CAAC,CAAC;IACjC,MAAM,SAAS,GAAG,KAAK,CAAC,CAAC,CAAC;SACvB,OAAO,CAAC,iBAAiB,EAAE,IAAI,CAAC;SAChC,KAAK,CAAC,EAAE,CAAC;SACT,GAAG,CAAC,CAAC,QAAQ,EAAE,EAAE,CAAC,QAAQ,CAAC,WAAW,EAAE,CAAC,CAAC;IAE7C,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACrC,MAAM,MAAM,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,YAAY,EAAE,IAAI,CAAC,CAAC,KAAK,CAAC,OAAO,CAAC,CAAC;QACnE,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YACzC,IAAI,KAAK,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;YACtB,QAAQ,SAAS,CAAC,CAAC,CAAC,EAAE;gBACpB,KAAK,GAAG,CAAC;gBACT,KAAK,GAAG,CAAC;gBACT,KAAK,GAAG;oBACN,KAAK,GAAG,MAAM,CAAC,UAAU,CAAC,KAAK,CAAC,CAAC;oBACjC,MAAM;gBACR,KAAK,GAAG;oBACN,KAAK,GAAG,KAAK,CAAC,OAAO,CAAC,UAAU,EAAE,IAAI,CAAC,CAAC;oBACxC,MAAM;gBACR,KAAK,GAAG;oBACN,MAAM;gBACR;oBACE,SAAS;aACZ;YACD,IAAI,CAAC,WAAW,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,EAAE;gBAC9B,WAAW,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC;aAChC;YACD,WAAW,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;SACvC;KACF;AACH,CAAC;AAnCD,2BAmCC"}
|
package/lib-esm/convert.js
CHANGED
|
@@ -176,7 +176,7 @@ export function convert(jcamp, options = {}) {
|
|
|
176
176
|
}
|
|
177
177
|
if (canonicDataLabel === 'PEAKASSIGNMENTS') {
|
|
178
178
|
if (options.wantXY) {
|
|
179
|
-
if (dataValue.match(/.*(
|
|
179
|
+
if (dataValue.match(/.*([^A-Z]*).*/)) {
|
|
180
180
|
// ex: (XYA)
|
|
181
181
|
parseXYA(spectrum, dataValue);
|
|
182
182
|
}
|
package/lib-esm/convert.js.map
CHANGED
|
@@ -1 +1 @@
|
|
|
1
|
-
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1
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@@ -1 +1 @@
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1
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-
{"version":3,"file":"parseXYA.d.ts","sourceRoot":"","sources":["../../src/parse/parseXYA.js"],"names":[],"mappings":"
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1
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+
{"version":3,"file":"parseXYA.d.ts","sourceRoot":"","sources":["../../src/parse/parseXYA.js"],"names":[],"mappings":"AAcA,kEAmCC"}
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@@ -1,14 +1,48 @@
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1
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+
/*
|
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2
|
+
(5.4.4) ##РЕАК ASSIGNMENTS= (STRING). List
|
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3
|
+
of peak assignments for components or functional groups
|
|
4
|
+
in the forms ##РЕАК ASSIGNMENTS= (ХУА),
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5
|
+
(XYW А), (ХУМА), (XYMW А). Each entry is surrounded Ьу parentheses and starts а new line. У, W (peak
|
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6
|
+
width), and М (multiplicity) values are optional. The
|
|
7
|
+
symbol А stands for а string detailing the assignment
|
|
8
|
+
and must Ье enclosed Ьу angle brackets. If the peak width
|
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9
|
+
value is included, then the function used to calculate the
|
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10
|
+
peak width must Ье detailed in а $$ comment on the
|
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11
|
+
line(s) below ##PEAKASSIGNMENTS=. Priority OPTIONAL. N.B.: ##РЕАК ASSIGNMENTS= is the preferred method of transmitting peak information when
|
|
12
|
+
the assignments are known.
|
|
13
|
+
*/
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1
14
|
export default function parseXYA(spectrum, value) {
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2
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-
let removeSymbolRegExp = /(\(+|\)+|<+|>+|\s+)/g;
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3
15
|
spectrum.isXYAdata = true;
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4
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-
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5
|
-
let currentData = { x: [], y: [] };
|
|
16
|
+
const currentData = {};
|
|
6
17
|
spectrum.data = currentData;
|
|
7
|
-
let lines = value.split(
|
|
18
|
+
let lines = value.split(/\r?\n/);
|
|
19
|
+
const variables = lines[0]
|
|
20
|
+
.replace(/^.*?([A-Z]+).*$/, '$1')
|
|
21
|
+
.split('')
|
|
22
|
+
.map((variable) => variable.toLowerCase());
|
|
8
23
|
for (let i = 1; i < lines.length; i++) {
|
|
9
|
-
|
|
10
|
-
|
|
11
|
-
|
|
24
|
+
const fields = lines[i].replace(/^\((.*)\)$/, '$1').split(/ *, */);
|
|
25
|
+
for (let j = 0; j < variables.length; j++) {
|
|
26
|
+
let value = fields[j];
|
|
27
|
+
switch (variables[j]) {
|
|
28
|
+
case 'x':
|
|
29
|
+
case 'y':
|
|
30
|
+
case 'w':
|
|
31
|
+
value = Number.parseFloat(value);
|
|
32
|
+
break;
|
|
33
|
+
case 'a':
|
|
34
|
+
value = value.replace(/^<(.*)>$/, '$1');
|
|
35
|
+
break;
|
|
36
|
+
case 'm':
|
|
37
|
+
break;
|
|
38
|
+
default:
|
|
39
|
+
continue;
|
|
40
|
+
}
|
|
41
|
+
if (!currentData[variables[j]]) {
|
|
42
|
+
currentData[variables[j]] = [];
|
|
43
|
+
}
|
|
44
|
+
currentData[variables[j]].push(value);
|
|
45
|
+
}
|
|
12
46
|
}
|
|
13
47
|
}
|
|
14
48
|
//# sourceMappingURL=parseXYA.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"parseXYA.js","sourceRoot":"","sources":["../../src/parse/parseXYA.js"],"names":[],"mappings":"AAAA,MAAM,CAAC,OAAO,UAAU,QAAQ,CAAC,QAAQ,EAAE,KAAK;IAC9C,IAAI,
|
|
1
|
+
{"version":3,"file":"parseXYA.js","sourceRoot":"","sources":["../../src/parse/parseXYA.js"],"names":[],"mappings":"AAAA;;;;;;;;;;;;GAYG;AAEH,MAAM,CAAC,OAAO,UAAU,QAAQ,CAAC,QAAQ,EAAE,KAAK;IAC9C,QAAQ,CAAC,SAAS,GAAG,IAAI,CAAC;IAC1B,MAAM,WAAW,GAAG,EAAE,CAAC;IACvB,QAAQ,CAAC,IAAI,GAAG,WAAW,CAAC;IAE5B,IAAI,KAAK,GAAG,KAAK,CAAC,KAAK,CAAC,OAAO,CAAC,CAAC;IACjC,MAAM,SAAS,GAAG,KAAK,CAAC,CAAC,CAAC;SACvB,OAAO,CAAC,iBAAiB,EAAE,IAAI,CAAC;SAChC,KAAK,CAAC,EAAE,CAAC;SACT,GAAG,CAAC,CAAC,QAAQ,EAAE,EAAE,CAAC,QAAQ,CAAC,WAAW,EAAE,CAAC,CAAC;IAE7C,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACrC,MAAM,MAAM,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,YAAY,EAAE,IAAI,CAAC,CAAC,KAAK,CAAC,OAAO,CAAC,CAAC;QACnE,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YACzC,IAAI,KAAK,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;YACtB,QAAQ,SAAS,CAAC,CAAC,CAAC,EAAE;gBACpB,KAAK,GAAG,CAAC;gBACT,KAAK,GAAG,CAAC;gBACT,KAAK,GAAG;oBACN,KAAK,GAAG,MAAM,CAAC,UAAU,CAAC,KAAK,CAAC,CAAC;oBACjC,MAAM;gBACR,KAAK,GAAG;oBACN,KAAK,GAAG,KAAK,CAAC,OAAO,CAAC,UAAU,EAAE,IAAI,CAAC,CAAC;oBACxC,MAAM;gBACR,KAAK,GAAG;oBACN,MAAM;gBACR;oBACE,SAAS;aACZ;YACD,IAAI,CAAC,WAAW,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,EAAE;gBAC9B,WAAW,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC;aAChC;YACD,WAAW,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;SACvC;KACF;AACH,CAAC"}
|
package/package.json
CHANGED
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
{
|
|
2
2
|
"name": "jcampconverter",
|
|
3
|
-
"version": "9.0.
|
|
3
|
+
"version": "9.0.3",
|
|
4
4
|
"description": "Parse and convert JCAMP data",
|
|
5
5
|
"main": "lib/index.js",
|
|
6
6
|
"module": "lib-esm/index.js",
|
|
@@ -44,24 +44,26 @@
|
|
|
44
44
|
},
|
|
45
45
|
"homepage": "https://github.com/cheminfo/jcampconverter#readme",
|
|
46
46
|
"devDependencies": {
|
|
47
|
-
"@types/jest": "^
|
|
47
|
+
"@types/jest": "^29.1.1",
|
|
48
|
+
"@vitest/coverage-c8": "^0.23.4",
|
|
48
49
|
"benchmark": "^2.1.4",
|
|
49
|
-
"c8": "^7.
|
|
50
|
+
"c8": "^7.12.0",
|
|
50
51
|
"cheminfo-build": "^1.1.11",
|
|
51
|
-
"eslint": "^8.
|
|
52
|
-
"eslint-config-cheminfo-typescript": "^11.0
|
|
52
|
+
"eslint": "^8.24.0",
|
|
53
|
+
"eslint-config-cheminfo-typescript": "^11.1.0",
|
|
53
54
|
"esm": "^3.2.25",
|
|
54
55
|
"jest-matcher-deep-close-to": "^3.0.2",
|
|
55
|
-
"jscpd": "^3.
|
|
56
|
-
"prettier": "^2.
|
|
56
|
+
"jscpd": "^3.5.0",
|
|
57
|
+
"prettier": "^2.7.1",
|
|
57
58
|
"rimraf": "^3.0.2",
|
|
58
|
-
"typescript": "^4.
|
|
59
|
-
"vitest": "^0.
|
|
59
|
+
"typescript": "^4.8.4",
|
|
60
|
+
"vitest": "^0.23.4"
|
|
60
61
|
},
|
|
61
62
|
"dependencies": {
|
|
62
|
-
"dynamic-typing": "^0.
|
|
63
|
+
"dynamic-typing": "^1.0.0",
|
|
63
64
|
"ensure-string": "^1.2.0",
|
|
64
65
|
"gyromagnetic-ratio": "^1.0.0",
|
|
65
|
-
"ml-array-median": "^1.1.6"
|
|
66
|
+
"ml-array-median": "^1.1.6",
|
|
67
|
+
"ml-spectra-processing": "^11.12.0"
|
|
66
68
|
}
|
|
67
69
|
}
|
package/src/convert.js
CHANGED
|
@@ -199,7 +199,7 @@ export function convert(jcamp, options = {}) {
|
|
|
199
199
|
}
|
|
200
200
|
if (canonicDataLabel === 'PEAKASSIGNMENTS') {
|
|
201
201
|
if (options.wantXY) {
|
|
202
|
-
if (dataValue.match(/.*(
|
|
202
|
+
if (dataValue.match(/.*([^A-Z]*).*/)) {
|
|
203
203
|
// ex: (XYA)
|
|
204
204
|
parseXYA(spectrum, dataValue);
|
|
205
205
|
}
|
package/src/parse/parseXYA.js
CHANGED
|
@@ -1,16 +1,50 @@
|
|
|
1
|
-
|
|
2
|
-
|
|
1
|
+
/*
|
|
2
|
+
(5.4.4) ##РЕАК ASSIGNMENTS= (STRING). List
|
|
3
|
+
of peak assignments for components or functional groups
|
|
4
|
+
in the forms ##РЕАК ASSIGNMENTS= (ХУА),
|
|
5
|
+
(XYW А), (ХУМА), (XYMW А). Each entry is surrounded Ьу parentheses and starts а new line. У, W (peak
|
|
6
|
+
width), and М (multiplicity) values are optional. The
|
|
7
|
+
symbol А stands for а string detailing the assignment
|
|
8
|
+
and must Ье enclosed Ьу angle brackets. If the peak width
|
|
9
|
+
value is included, then the function used to calculate the
|
|
10
|
+
peak width must Ье detailed in а $$ comment on the
|
|
11
|
+
line(s) below ##PEAKASSIGNMENTS=. Priority OPTIONAL. N.B.: ##РЕАК ASSIGNMENTS= is the preferred method of transmitting peak information when
|
|
12
|
+
the assignments are known.
|
|
13
|
+
*/
|
|
3
14
|
|
|
15
|
+
export default function parseXYA(spectrum, value) {
|
|
4
16
|
spectrum.isXYAdata = true;
|
|
5
|
-
|
|
6
|
-
let currentData = { x: [], y: [] };
|
|
17
|
+
const currentData = {};
|
|
7
18
|
spectrum.data = currentData;
|
|
8
19
|
|
|
9
|
-
let lines = value.split(
|
|
20
|
+
let lines = value.split(/\r?\n/);
|
|
21
|
+
const variables = lines[0]
|
|
22
|
+
.replace(/^.*?([A-Z]+).*$/, '$1')
|
|
23
|
+
.split('')
|
|
24
|
+
.map((variable) => variable.toLowerCase());
|
|
10
25
|
|
|
11
26
|
for (let i = 1; i < lines.length; i++) {
|
|
12
|
-
|
|
13
|
-
|
|
14
|
-
|
|
27
|
+
const fields = lines[i].replace(/^\((.*)\)$/, '$1').split(/ *, */);
|
|
28
|
+
for (let j = 0; j < variables.length; j++) {
|
|
29
|
+
let value = fields[j];
|
|
30
|
+
switch (variables[j]) {
|
|
31
|
+
case 'x':
|
|
32
|
+
case 'y':
|
|
33
|
+
case 'w':
|
|
34
|
+
value = Number.parseFloat(value);
|
|
35
|
+
break;
|
|
36
|
+
case 'a':
|
|
37
|
+
value = value.replace(/^<(.*)>$/, '$1');
|
|
38
|
+
break;
|
|
39
|
+
case 'm':
|
|
40
|
+
break;
|
|
41
|
+
default:
|
|
42
|
+
continue;
|
|
43
|
+
}
|
|
44
|
+
if (!currentData[variables[j]]) {
|
|
45
|
+
currentData[variables[j]] = [];
|
|
46
|
+
}
|
|
47
|
+
currentData[variables[j]].push(value);
|
|
48
|
+
}
|
|
15
49
|
}
|
|
16
50
|
}
|