The use of bioprocess to convert low valued biomass or agroindustrial byproducts into high-value chemicals is an emerging area. However, laboratories usually use outdated analytical techniques to identify bioproducts, losing valuable information, such as the identification of unexpected compounds. In this work, we presented a successful systematic and modern analytical approach based on direct infusion mass spectrometry (DIMS) for an automated high-throughput screening of untargeted compounds from glycerin bioconversion process. We describe advantages of DIMS and its combined application with chemometrics towards an untargeted metabolomics approach to analyze several samples in a short time (11 samples per h). Three batches with 34 samples from the bioconversion of glycerin using several filamentous fungi strains were analyzed. Batch 347 was selected as promising, since high value chemicals, such as amide, phenolic and acid compounds, were identified. The platform presented was fast, robust, and versatile, then it could be applied to different bioprocesses.

Jatropha curcas L. is an oil crop that has been studied as a potential source of biodiesel. A high protein pie is produced as a byproduct of the biodiesel production, which could be used as animal feed. However, the pie has toxic compounds, as phorbol esters and other toxins, which prevents the use as animal feed. For this reason, Embrapa (Brazilian Agricultural Research Corporation) has been working in genetic breeding to develop non-toxic J. curcas genotypes. To evaluate this process, a simple and fast analytical technique was employed to obtain responses in a short time. Leaf spray (LS) is a recent ambient ionization mass spectrometry technique in which the sample itself serves as support and ion source. Here, toxic and non-toxic J. curcas leaves were differentiated by LS using a linear ion trap mass spectrometer and partial least squares discriminant analysis (PLS-DA) model chemometrics. It was possible to differentiate toxic and non-toxic leaves and to identify the m/z values that contribute to discrimination between the groups.

Neea theifera Oerst. (Nyctaginaceae) é amplamente utilizada na medicina popular brasileira para tratamento de úlceras gástricas e inflamação. A investigação fitoquímica das folhas de Neea theifera permitiu o isolamento e identificação da nova flavona luteolina-7-O-[2''-O-(5'''-O-feruloil)- beta-D-apiofuranosil]-beta-D-glucopiranosídeo (1) além dos oito compostos conhecidos vitexina, isovitexina, isoorientina, orientina, vicenina-2, crisoeriol, apigenina e luteolina. A identificação química foi realizada por métodos espectroscópicos incluindo RMN-2D, bem como análises no UV e IES-EM.

Neea theifera Oerst. (Nyctaginaceae) is widely used in Brazilian folk medicine for the treatment of gastric ulcers and inflammation. Phytochemical investigation of the leaves of Neea theifera afforded the isolation of the new flavone luteolin-7-O-[2''-O-(5'''-O-feruloyl)- beta-D-apiofuranosyl]-b-D-glucopyranoside (1) besides the eight-known compounds vitexin, isovitexin, isoorientin, orientin, vicenin-2, chrysoeriol, apigenin and luteolin. Their chemical identification was established by NMR spectroscopic methods including 2D-NMR, as well as UV and ESI-MS analyses.