Figure 2.

Determination of peak location. (A) A diagnostic peak (CoA-CP-H10″) from the time-series spectrum of the ACS forward reaction. The peak was used to find the best fit between the standard and the NMR time-resolved diagnostic peak. (B) A library of representative shifted diagnostic peaks (CoA-CP-H10″) from a premeasured CoA standard. For clarity, in this panel only a subset of the full library of shifted peaks is presented. The full library contains one shifted peak per grid point. (C) Estimation of peak location using NMD. A single large spike (denoted with an X) was picked out as the best fit of the location of the diagnostic peak. This optimization procedure was then repeated 100 times using random initial conditions to determine the probability distribution of alignment locations (C, inset).