Add JCAMP-DX (.jdx) File Compatibility #20
Description
FTIR spectra (and UV-Vis) downloaded from NIST webbook are in .jdx file format. Should add to io capability. Example schema here: https://bryanhanson.github.io/readJDX/articles/readJDX.html
Example file:
##TITLE=Benzene
##JCAMP-DX=4.24
##DATA TYPE=INFRARED SPECTRUM
##ORIGIN=Sadtler Research Labs Under US-EPA Contract
##OWNER=NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
##CAS REGISTRY NO=71-43-2
##MOLFORM=C 6 H 6
##$NIST SOURCE=MSDC-IR
##STATE=gas
##XUNITS=1/CM
##YUNITS=ABSORBANCE
##XFACTOR=1.0
##YFACTOR=0.000149658
##DELTAX=4.0
##FIRSTX=450.0
##LASTX=3966.0
##FIRSTY=0.033074
##MAXX=3966
##MINX=450
##MAXY=1.49658
##MINY=0
##NPOINTS=880
##XYDATA=(X++(Y..Y))
450.0 221 151 188 110 141 123 232 95 213 43
490.0 226 264 150 141 134 137 109 151 89 155
530.0 138 140 85 46 175 80 175 91 127 91
570.0 162 140 112 132 110 134 72 134 118 137
610.0 113 109 113 115 203 294 618 1131 2235 3611
650.0 5297 6882 6962 5861 3795 8459 10000 3461 4352 7689
690.0 8267 7700 5240 3576 1891 974 421 228 100 66
730.0 101 53 81 70 96 74 96 99 109 110
770.0 113 95 212 242 79 52 119 108 126 79
810.0 93 53 79 47 74 51 55 52 49 79
850.0 48 67 53 66 49 65 61 48 68 58
890.0 65 53 61 55 66 65 66 60 53 72
930.0 58 57 57 68 61 65 68 66 75 67
970.0 77 66 86 85 89 90 122 167 238 361
1010.0 553 755 875 894 823 856 1327 1499 691 578
1050.0 803 797 710 496 336 186 122 79 63 63
1090.0 51 66 52 67 55 60 58 63 65 49
1130.0 60 55 68 57 67 53 56 55 58 58
1170.0 57 67 53 70 66 82 68 65 71 70
1210.0 72 76 79 74 95 90 95 91 94 89
1250.0 80 94 82 80 58 65 53 55 58 57
1290.0 62 56 60 55 60 57 71 70 67 68
1330.0 57 61 74 75 57 70 70 93 112 129
1370.0 160 183 194 175 178 175 183 188 156 119
1410.0 98 75 99 84 79 72 85 99 94 131
1450.0 231 412 739 1079 1426 1603 1584 1688 2093 1691
1490.0 1394 1603 1683 1494 1173 843 605 507 478 424
1530.0 421 339 261 192 132 94 93 127 103 80
1570.0 82 93 82 81 68 77 71 88 77 88
1610.0 86 82 110 112 107 71 107 113 96 100
1650.0 119 133 93 100 108 110 117 100 123 134
1690.0 96 82 123 107 96 72 101 124 84 80
1730.0 103 145 120 118 119 140 166 145 132 150
1770.0 194 232 260 327 430 590 764 885 936 892
1810.0 868 835 836 831 667 436 237 136 107 99
1850.0 88 76 82 82 100 103 90 89 85 91
1890.0 91 82 76 74 70 80 89 112 141 181
1930.0 254 349 459 571 633 629 611 578 570 586
1970.0 520 373 223 141 107 94 80 82 99 100
2010.0 79 75 80 75 82 75 74 72 71 60
2050.0 56 53 56 71 61 65 58 61 58 53
2090.0 57 53 49 53 51 49 51 46 48 53
2130.0 51 56 57 53 49 51 46 44 47 47
2170.0 49 47 52 49 52 55 66 82 98 110
2210.0 112 107 109 104 79 65 56 51 47 46
2250.0 44 46 52 44 49 52 55 49 53 53
2290.0 56 60 70 89 109 145 167 186 170 166
2330.0 179 156 141 114 71 81 134 112 66 34
2370.0 4 5 11 33 53 70 67 74 76 75
2410.0 71 58 56 58 56 51 47 42 37 37
2450.0 37 39 38 41 38 46 41 47 43 42
2490.0 39 39 37 29 30 25 36 30 33 36
2530.0 33 32 37 33 34 39 36 36 33 39
2570.0 43 46 51 47 52 57 63 62 75 80
2610.0 79 67 52 56 39 43 37 39 42 57
2650.0 60 56 47 44 55 51 51 44 43 43
2690.0 32 23 15 15 3 5 5 3 1 4
2730.0 6 4 5 5 11 8 18 8 19 20
2770.0 14 15 18 16 22 28 29 44 51 61
2810.0 74 81 90 93 98 96 90 89 95 84
2850.0 82 80 76 81 91 108 113 127 134 147
2890.0 170 194 202 175 132 109 89 77 80 65
2930.0 53 55 46 37 41 42 34 43 34 39
2970.0 37 39 39 41 46 51 68 76 115 200
3010.0 359 630 1106 1818 2750 3652 4211 4372 4578 4926
3050.0 4849 4891 5257 4972 4304 3847 3505 3508 4262 4491
3090.0 4063 3780 3568 3355 3114 3153 2821 1951 1059 462
3130.0 199 82 48 33 23 18 20 18 10 22
3170.0 14 20 15 22 16 24 11 22 13 15
3210.0 19 36 18 10 19 22 16 13 16 10
3250.0 22 32 14 23 3 19 23 14 22 18
3290.0 18 23 32 13 23 8 8 10 6 25
3330.0 4 32 34 49 53 53 47 52 51 39
3370.0 60 46 47 39 37 47 44 63 60 62
3410.0 60 53 51 51 52 57 48 39 32 38
3450.0 37 48 57 39 41 32 34 29 14 29
3490.0 23 10 28 30 28 38 30 24 34 18
3530.0 20 16 28 34 27 33 33 19 33 30
3570.0 25 27 18 38 19 28 32 44 30 34
3610.0 47 39 56 56 60 42 52 62 75 96
3650.0 94 81 75 79 77 70 61 60 55 61
3690.0 98 91 95 85 91 100 72 65 37 33
3730.0 44 55 56 53 48 42 51 62 25 39
3770.0 48 3 42 43 51 38 30 15 36 38
3810.0 15 15 47 48 32 51 25 33 0 24
3850.0 27 49 41 41 38 10 11 36 34 34
3890.0 27 49 23 33 16 28 41 76 33 13
3930.0 55 53 71 47 46 16 36 80 74 53
##END=