Different results for the same metabolite

[shitianhuo]

hello
I am analyzing the same metabolite using sirius 5.8.7 and 6.0.0 respectively, but it gives two different results, while sirius 5.8.7 gives the correct result, why is that?


thanks

[shitianhuo]

I found that when choosing the parameter De novo + bottom up, it gives incorrect results, so which parameter should I choose for a large number of analyses?

[kaibioinfo]

Hi,
can you provide the spectrum for this compound?

In general, the bottom-up method (from Buddy, Xing et al. 2023) should work like a "extended database" search and is some kind of "sweet spot" between "just searching in a database" (and missing some annotations) and running fully de-novo (which takes MUCH more time).

If you want to use CSI:FingerID afterwards to get structure annotation, you might just use database search instead of bottom-up and de-novo.

De novo formula annotation is more important if you really want to annotate unknown unknowns which are not contained in any databases.

Nevertheless, I would like to find out why SIRIUS 5.8 annotation is better here. So if you can share the spectrum I will take a look.

[shitianhuo]

BEGIN IONS
FEATURE_ID=467
PEPMASS=700.1352
SCANS=467
RTINSECONDS=110.479
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
62.0202 6.4E4
67.9397 3.2E4
68.9682 1.1E5
69.2105 3.4E4
71.0124 1.5E5
75.0073 3.0E5
77.7907 1.1E5
77.7958 1.7E5
78.9541 3.2E4
78.9577 2.7E5
85.0281 5.0E4
94.9350 4.0E4
96.1271 4.3E4
96.9683 3.6E5
99.0076 3.8E4
107.0354 4.1E4
111.0075 4.6E4
113.0230 4.3E4
123.8342 3.8E4
129.0177 4.6E4
134.0460 8.6E6
144.8176 4.0E4
150.3923 3.5E4
154.9975 1.0E5
237.0597 4.2E4
266.0893 7.6E4
282.7374 4.2E4
361.1140 4.9E4
461.6532 3.8E4
470.1525 1.0E5
496.1685 3.2E5
540.1572 3.7E5
558.1683 1.4E6
602.1586 3.0E5
638.1356 4.8E4
700.1361 4.1E6
END IONS