Supplementary Material

Title: Temperature dependence of 1H NMR chemical shifts and its influence on estimated metabolite concentrations

Authors: Felizitas C. Wermter, Nico Mitschke, Christian Bock, Wolfgang Dreher

Figure S1: Quantification results of data set 2 for 1 °C using the AQSES algorithm: A. model function with chemical shift values for 37 °C, B. model function with temperature corrected chemical shifts.

Table S1: Experimentally determined chemical shifts [ppm] for the examined metabolites and temperatures. The hydrogen atoms used as subtrahend are marked in bold for each metabolite. In the right column the direction of the changes in chemical shifts with decreasing temperature are marked by arrows.

Metabolite / 40°C / 37°C / 35°C / 32°C / 10°C / 1°C
NAA / 2CH3 / = / 2.0080 / = / = / = / =
2CH / 4.3825 / 4.3817 / 4.3812 / 4.3804 / 4.3749 / 4.3727 / ¯
3CH2 / 2.6709 / 2.6727 / 2.6739 / 2.6757 / 2.6889 / 2.6943 / ­
= / 2.4863 / = / = / = / =
Ala / 2CH / = / 3.7746 / = / = / = / =
3CH3 / 1.4662 / 1.4667 / 1.4670 / 1.4675 / 1.4709 / 1.4722 / ­
GABA / 2CH2 / = / 2.2840 / = / = / = / =
3CH2 / = / 1.8890 / = / = / = / =
4CH2 / 3.0150 / 3.0128 / 3.0099 / 3.0092 / 2.9931 / 2.9866 / ¯
Asp / 2CH / = / 3.8914 / = / = / = / =
3CH2 / = / 2.8011 / = / = / = / =
2.6520 / 2.6533 / 2.6541 / 2.6553 / 2.6646 / 2.6684 / ­
Cr / N(CH3) / = / 3.0270 / = / = / = / =
2CH2 / 3.9111 / 3.9130 / 3.9142 / 3.9161 / 3.9298 / 3.9354 / ­
PCr / N(CH3) / = / 3.0290 / = / = / = / =
2CH2 / 3.9279 / 3.9300 / 3.9313 / 3.9333 / 3.9480 / 3.9541 / ­
Glu / 2CH / 3.7423 / 3.7433 / 3.7440 / 3.7450 / 3.7527 / 3.7558 / ­
3CH2 / 2.0360 / 2.0375 / 2.0385 / 2.0399 / 2.0507 / 2.0550 / ­
2.1201 / 2.1200 / 2.1199 / 2.1198 / 2.1190 / 2.1186 / ¯
4CH2 / 2.3388 / 2.3378 / 2.3371 / 2.3361 / 2.3285 / 2.3254 / ¯
= / 2.3520 / = / = / = / =
Gln / 2CH / 3.7528 / 3.7530 / 3.7531 / 3.7533 / 3.7546 / 3.7551 / ­
3CH2 / 2.1300 / 2.1290 / 2.1283 / 2.1273 / 2.1198 / 2.1167 / ¯
= / 2.1090 / = / = / = / =
4CH2 / 2.4343 / 2.4320 / 2.4305 / 2.4282 / 2.4114 / 2.4046 / ¯
2.4549 / 2.4540 / 2.4534 / 2.4525 / 2.4460 / 2.4433 / ¯
m-Ins / 1CH / = / 3.5217 / = / = / = / =
2CH / 4.0549 / 4.0538 / 4.0531 / 4.0520 / 4.0442 / 4.0410 / ¯
3CH / = / 3.5217 / = / = / = / =
4CH / 3.6154 / 3.6144 / 3.6138 / 3.6128 / 3.6059 / 3.6031 / ¯
5CH / 3.2719 / 3.2690 / 3.2684 / 3.2674 / 3.2604 / 3.2576 / ¯
6CH / 3.6154 / 3.6144 / 3.6138 / 3.6128 / 3.6059 / 3.6031 / ¯
Lac / 2CH / 4.0965 / 4.0974 / 4.0981 / 4.0990 / 4.1060 / 4.1089 / ­
3CH3 / = / 1.3142 / = / = / = / =
Tau / 1CH2 / = / 3.4206 / = / = / = / =
2CH2 / 3.2449 / 3.2459 / 3.2465 / 3.2475 / 3.2546 / 3.2575 / ­