Re: [Ifeffit] Fwd: Re: why ss_2 is negative?

2007-03-06 Thread Scott Calvin
Hi Hao, I haven't had time to look at your fits, but I have some generic responses to what you say below. It is typical of someone new to the field to chase r-factors. Don't do it! I could take any spectrum and any model and by floating enough variables, come up with a terrific looking r-facto

Re: [Ifeffit] Fwd: Re: why ss_2 is negative?

2007-02-27 Thread Carlo Segre
Hello Hao: I took a look at your fits _very_ briefly. Just a couple of things to note. The range of chi(k) which you use in the fit is probably a bit large. You are starting at 2.1 and the data at that point is really not usable. I would start at 3 or so. On the high end, it seems OK. The

[Ifeffit] Fwd: Re: why ss_2 is negative?

2007-02-24 Thread Bruce Ravel
On Friday 23 February 2007 21:41, [EMAIL PROTECTED] wrote: > Yes, I am modeling the uranyl ligand and two equatorial ligands, one of > which is hypothesized as U-F (from BF4 anion), and the other as U-O (from > hydration),because in the uranyl nitrate standard sloution(without > MOEMIMBF4), there