##TITLE=Theophylline
##JCAMP-DX=4.24
##DATA TYPE=INFRARED SPECTRUM
##ORIGIN=NIST Mass Spectrometry Data Center
##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=58-55-9
##MOLFORM=C 7 H 8 N 4 O 2
##$NIST SOURCE=MSDC-IR
##SPECTROMETER/DATA SYSTEM=HP-GC/MS/IRD
##STATE=gas
##XUNITS=1/CM
##YUNITS=ABSORBANCE
##XFACTOR=1.0
##YFACTOR=0.000002600
##DELTAX=4.0
##FIRSTX=550.0
##LASTX=3846.0
##FIRSTY=0.000211
##MAXX=3846
##MINX=550
##MAXY=0.026
##MINY=0
##NPOINTS=825
##XYDATA=(X++(Y..Y))
550.0 81 166 180 121 59 50 32 39 37 18
590.0 22 22 3 16 24 9 23 51 33 24
630.0 52 55 40 27 35 67 90 122 160 152
670.0 124 120 93 49 25 11 27 46 46 52
710.0 70 59 40 23 29 49 75 99 119 171
750.0 283 336 308 328 362 301 219 165 125 100
790.0 86 70 59 59 51 36 27 62 109 154
830.0 206 295 298 200 132 86 50 40 43 32
870.0 40 45 38 33 35 38 30 25 20 18
910.0 21 19 16 25 34 38 38 56 70 83
950.0 92 75 59 78 123 172 247 338 397 416
990.0 392 296 192 120 103 135 130 141 195 280
1030.0 415 605 813 962 1054 1061 932 747 587 475
1070.0 402 381 395 389 349 265 194 164 129 125
1110.0 134 103 93 96 108 137 149 172 182 168
1150.0 165 151 131 137 142 135 151 179 218 304
1190.0 411 492 544 554 503 425 384 374 399 464
1230.0 524 560 568 563 523 460 433 425 419 432
1270.0 471 527 560 550 502 424 361 340 378 462
1310.0 549 604 615 573 478 370 277 216 219 239
1350.0 271 323 376 463 617 836 1131 1496 1874 2148
1390.0 2247 2165 1956 1701 1473 1351 1297 1271 1298 1338
1430.0 1342 1339 1351 1263 1079 875 645 442 357 323
1470.0 293 263 231 205 183 178 201 220 226 224
1510.0 238 296 386 520 676 847 1043 1259 1469 1652
1550.0 1762 1761 1622 1360 1096 859 708 611 562 540
1590.0 538 546 555 599 676 776 850 849 776 639
1630.0 486 390 363 396 490 638 845 1083 1387 1759
1670.0 2285 3130 4423 6120 8113 9550 10000 9386 7857 5989
1710.0 4477 3853 4180 5168 6138 6473 6008 4811 3146 1792
1750.0 1076 736 568 472 405 364 326 281 239 205
1790.0 181 175 168 160 165 153 134 124 120 114
1830.0 118 122 116 109 97 86 84 80 76 66
1870.0 62 60 49 44 43 36 36 42 38 29
1910.0 27 25 22 25 28 31 35 38 33 25
1950.0 25 24 23 25 27 31 27 27 38 37
1990.0 29 27 33 38 33 23 16 17 24 31
2030.0 28 29 26 25 28 21 19 18 15 19
2070.0 25 24 15 16 17 20 21 20 23 20
2110.0 17 13 20 22 19 17 6 10 19 13
2150.0 10 6 3 11 19 25 26 22 23 32
2190.0 36 29 29 25 22 27 25 21 19 16
2230.0 18 22 20 18 23 31 34 32 28 22
2270.0 15 13 17 23 23 17 14 16 21 15
2310.0 6 3 3 3 4 12 23 20 16 21
2350.0 15 13 12 6 7 10 5 3 6 10
2390.0 17 15 19 29 27 18 21 18 10 18
2430.0 26 26 29 31 27 27 29 36 37 37
2470.0 46 51 48 49 55 54 48 40 34 29
2510.0 28 30 27 36 40 39 43 46 39 32
2550.0 39 37 37 38 38 33 26 28 34 29
2590.0 24 25 22 23 26 33 30 30 33 24
2630.0 25 32 35 31 34 42 38 35 35 33
2670.0 34 41 39 29 34 41 35 32 27 31
2710.0 35 42 49 49 45 30 27 38 42 43
2750.0 38 36 40 33 38 44 34 36 41 46
2790.0 49 38 39 46 44 49 52 50 47 56
2830.0 67 64 69 83 89 69 57 74 90 96
2870.0 91 77 88 103 115 137 151 169 173 175
2910.0 186 191 188 198 213 214 214 236 287 340
2950.0 393 447 489 520 530 494 436 378 315 265
2990.0 223 188 175 162 140 125 125 101 75 73
3030.0 65 60 70 69 66 67 55 58 82 86
3070.0 71 66 69 66 64 66 77 86 78 68
3110.0 75 62 51 58 52 59 66 62 52 54
3150.0 58 48 39 30 40 41 39 37 18 27
3190.0 34 34 30 18 23 41 55 56 52 52
3230.0 45 47 60 52 24 16 21 20 27 32
3270.0 38 43 42 30 17 30 34 33 31 33
3310.0 43 35 14 26 29 24 42 40 29 40
3350.0 44 54 67 59 59 70 79 76 63 76
3390.0 85 81 86 69 78 99 99 103 83 55
3430.0 61 67 58 62 69 98 130 157 189 238
3470.0 319 402 463 590 810 1112 1337 1343 1241 939
3510.0 506 226 112 65 32 37 44 32 25 8
3550.0 12 34 24 0 17 50 55 60 58 33
3590.0 26 35 32 31 24 5 6 9 9 20
3630.0 35 40 51 62 38 28 47 43 62 65
3670.0 41 25 8 20 29 28 37 40 52 64
3710.0 39 17 21 7 8 39 19 16 46 49
3750.0 51 46 47 52 51 48 47 49 43 47
3790.0 53 54 45 44 38 17 28 45 29 19
3830.0 45 59 44 23 21
##END=
