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3

For the "shotgun" approach, saliva samples ($\pu{1 mL}$) were pre-fractionated with the use of Millipore ultracentrifuge filters (Millipore Corp., Billerica, MA, USA). Individual fractions were treated with $\pu{10 mM}$ dithreitol for $\pu{30 min}$, and then $\pu{50 mM}$ iodoacetamide for $\pu{30 min}$. This reaction sequence in Ref.1 has a clear intention: ...

0

Potentiology is a field that began in the early days of quantum mechanics: 1924: John Lennard-Jones publishes the Lennard-Jones pontial 1929: Philip M. Morse publishes the Morse potenital. The most recent reference you gave was a potential from: 1940: by Hugh Hulburt and Joseph Hirschfelder You seem to be hoping that in the last 80 years, someone might ...

4

The problem with computational chemistry software (ORCA, GAMESS etc.), as described in NotEvans' answer and in various comments, is that they only spit out a list of chemical shifts and coupling constants. For example, this is part of a typical ORCA output: -------------- Nucleus 34H : -------------- [...] Total shielding tensor (ppm): 28....

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