##TITLE=Theobromine
##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=83-67-0
##MOLFORM=C 7 H 8 N 4 O 2
##SOURCE REFERENCE=No.124578 (NIST/EPA/NIH MS Database)
##$NIST SOURCE=MSDC-IR
##SPECTROMETER/DATA SYSTEM=HP-GC/MS/IRD
##STATE=gas
##XUNITS=1/CM
##YUNITS=ABSORBANCE
##XFACTOR=1.0
##YFACTOR=0.000003400
##DELTAX=4.0
##FIRSTX=550.0
##LASTX=3846.0
##FIRSTY=0.000347
##MAXX=3846
##MINX=550
##MAXY=0.034
##MINY=0
##NPOINTS=825
##XYDATA=(X++(Y..Y))
550.0 102 42 22 30 33 27 17 10 0 41
590.0 95 120 151 175 193 214 272 342 418 490
630.0 490 422 332 260 200 137 98 92 81 78
670.0 90 94 91 82 74 79 86 87 101 143
710.0 170 193 222 208 171 143 122 128 157 200
750.0 294 349 349 390 396 323 262 210 145 94
790.0 74 58 48 45 51 58 57 66 95 126
830.0 174 177 130 120 98 74 59 44 34 31
870.0 33 37 42 38 29 31 39 43 46 46
910.0 42 37 42 55 65 69 67 65 49 35
950.0 43 50 41 40 44 45 50 50 45 43
990.0 47 44 45 46 37 35 53 60 64 76
1030.0 70 51 51 49 47 58 69 76 79 88
1070.0 92 97 100 121 143 159 197 243 303 392
1110.0 519 600 592 522 394 260 171 116 85 82
1150.0 76 71 87 98 93 99 121 133 142 164
1190.0 191 219 263 300 331 357 394 470 589 703
1230.0 734 664 529 357 216 154 123 109 117 138
1270.0 166 197 228 248 247 245 242 246 273 304
1310.0 325 323 296 255 215 193 195 215 254 307
1350.0 357 393 415 419 422 421 412 425 451 468
1390.0 480 467 434 418 446 504 530 509 460 392
1430.0 340 327 354 425 533 690 856 983 1033 1000
1470.0 925 838 781 728 624 496 403 346 312 287
1510.0 282 306 345 406 493 588 677 757 825 862
1550.0 834 746 615 492 415 373 385 468 618 825
1590.0 1019 1128 1106 948 711 478 315 229 185 166
1630.0 160 149 151 164 182 213 258 292 302 305
1670.0 301 305 340 401 488 593 744 967 1349 1941
1710.0 2829 4074 5787 7704 9269 10000 9407 7588 5281 3264
1750.0 1994 1380 1056 819 631 492 404 354 324 299
1790.0 272 248 220 180 156 140 122 109 102 96
1830.0 85 79 75 61 55 55 51 51 48 42
1870.0 41 47 49 42 43 44 38 36 37 34
1910.0 34 30 32 34 31 27 33 40 35 33
1950.0 33 32 33 32 24 21 26 28 28 31
1990.0 31 30 30 29 32 31 26 24 20 22
2030.0 20 20 21 23 23 22 20 18 14 13
2070.0 18 23 22 21 24 21 19 17 16 15
2110.0 17 18 19 18 21 27 24 18 22 26
2150.0 25 23 23 17 12 16 16 17 20 22
2190.0 20 24 27 26 25 25 28 26 22 23
2230.0 22 20 19 25 25 18 14 13 14 12
2270.0 14 16 12 11 11 12 12 8 13 16
2310.0 14 18 22 22 25 26 27 20 15 10
2350.0 1 1 1 1 1 1 3 7 11 9
2390.0 5 7 11 14 17 17 17 21 18 12
2430.0 13 15 13 14 18 18 20 21 15 20
2470.0 22 21 23 26 28 28 29 24 16 13
2510.0 16 15 17 18 12 16 22 17 14 14
2550.0 6 8 16 12 16 18 14 18 17 14
2590.0 17 21 15 6 12 16 17 20 18 20
2630.0 30 25 13 15 14 11 14 18 15 10
2670.0 13 17 13 7 9 6 6 14 15 5
2710.0 2 2 5 6 1 3 7 9 13 16
2750.0 17 15 15 19 22 20 21 26 27 20
2790.0 18 23 28 35 39 42 43 35 33 38
2830.0 39 34 33 34 39 52 59 50 51 54
2870.0 49 52 56 61 79 82 83 95 101 99
2910.0 99 103 104 113 125 133 152 177 199 229
2950.0 256 278 299 302 283 252 219 179 147 119
2990.0 97 88 80 81 80 64 55 55 54 52
3030.0 49 48 37 34 36 34 42 37 29 32
3070.0 39 41 37 43 47 38 37 33 25 35
3110.0 49 55 51 43 33 32 32 24 22 25
3150.0 29 24 16 16 26 34 27 14 20 28
3190.0 18 13 24 24 14 10 17 12 12 18
3230.0 18 15 19 17 14 9 8 17 19 15
3270.0 24 29 24 23 16 16 22 25 26 29
3310.0 38 27 25 40 40 18 10 18 23 25
3350.0 14 11 16 23 32 33 35 33 23 21
3390.0 25 33 30 33 56 68 86 142 229 350
3430.0 497 600 636 611 513 381 265 197 157 115
3470.0 80 61 49 47 51 46 32 27 24 30
3510.0 38 34 33 24 12 13 16 23 29 21
3550.0 20 24 25 23 17 27 31 23 16 6
3590.0 10 25 22 18 22 24 25 21 29 26
3630.0 14 19 27 32 16 1 22 40 45 44
3670.0 30 21 18 26 29 23 27 33 41 35
3710.0 20 23 30 29 23 23 14 6 5 12
3750.0 25 30 35 39 47 40 37 44 43 40
3790.0 40 34 29 36 40 31 22 30 37 37
3830.0 33 34 30 27 34
##END=
